3D structure for 5-Chloro-N-{(3S)-1-[(2S)-1-(4-morpholinyl)-1-oxo-2-propanyl]-2-oxo-3-pyrrolidinyl}-1H-indole-2-sulfonamide (DB07848)

9549257
  -OEChem-03271813433D

53 56  0     1  0  0  0  0  0999 V2000
    7.5685    2.1756   -0.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -2.2547    0.8785 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.2567    2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -2.2900   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190    2.5035   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -3.2971   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -2.5721    2.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    1.3958    0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -1.2041    0.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.4094   -0.8540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -1.2703   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0091    1.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1744    1.2178    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.7871    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.9588    0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8073    0.3415    1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    1.6573   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    3.4474    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.5668    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    0.0341   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.3058    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -1.9640   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.3854   -2.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -0.5565    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -0.0221    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.4851   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.8138    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.1526   -2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    1.1544   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    0.6776   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.1367    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    1.9555    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    1.0065    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.3248   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.8721    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    1.5154    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -1.0843   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    4.0189    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    3.8398    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    3.6692    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.3465    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -0.5347    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.0992   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    0.7341   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -2.0467   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -2.7049    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -1.7013   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.4570   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.3968    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -1.7418   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592    1.1852    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -0.5234   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.9464   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHNMMFGOJRIAEZ-LRDDRELGSA-N/SDF?record_type=3d

> <SMILES>
C[C@H](N1CC[C@H](NS(=O)(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1

> <INCHI_KEY>
BHNMMFGOJRIAEZ-LRDDRELGSA-N

> <FORMULA>
C19H23ClN4O5S

> <MOLECULAR_WEIGHT>
454.928

> <EXACT_MASS>
454.107768263

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87012660649621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.2824908553333345

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.396650441530234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624328295878975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148458415758664

> <JCHEM_POLAR_SURFACE_AREA>
111.81

> <JCHEM_REFRACTIVITY>
109.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-Chloro-N-{(3S)-1-[(2S)-1-(4-morpholinyl)-1-oxo-2-propanyl]-2-oxo-3-pyrrolidinyl}-1H-indole-2-sulfonamide (DB07848)

Structure for 5-Chloro-N-{(3S)-1-[(2S)-1-(4-morpholinyl)-1-oxo-2-propanyl]-2-oxo-3-pyrrolidinyl}-1H-indole-2-sulfonamide (DB07848)