3D structure for 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE (DB07843)

9549259
  -OEChem-10051721103D

52 55  0     1  0  0  0  0  0999 V2000
    7.8300   -2.6256   -0.8327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    2.7294   -0.0922 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.9176    1.6078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.6899   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025    0.3442    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.3062    1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    3.6500    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    3.1667   -1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -0.6164   -0.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.9143    0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731   -0.8747    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.8322   -0.7738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3650   -0.5265   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -1.4642   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.1679   -1.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5370    0.7406   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -1.1256    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -2.5832   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -0.8120    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689   -0.7821   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    0.3854    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.4118   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    1.5021    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.9614   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.0021   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -0.1223    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.7898   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.0072    1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -1.6692   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -1.7747    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.9925   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.5271    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.8369   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.8287   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -2.3016   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.4884   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.7666    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -2.6510   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -2.9349   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -3.2942   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351   -0.7666    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.7438    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -1.7084   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.7374   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3807    0.3664    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371    1.3304    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    1.3586   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480    0.4092   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.2184   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.7071   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -1.0966    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -2.4573    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  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 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
LTJNKFUIOOJXNJ-WFASDCNBSA-N

> <FORMULA>
C19H22ClN3O5S2

> <MOLECULAR_WEIGHT>
471.978

> <EXACT_MASS>
471.068939916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02415970604233227

> <JCHEM_AVERAGE_POLARIZABILITY>
46.101119789951454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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]-1-benzothiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1364586216666674

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.95111775683181

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.606287119036464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1484518833808535

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
112.02789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE (DB07843)

Structure for 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE (DB07843)