3D structure for 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide (DB04394)

3092847
  -OEChem-10051720343D

30 31  0     0  0  0  0  0  0999 V2000
   -3.9197    0.2606    0.1109 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.7397    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -0.9725    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    1.5374    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -3.0751    0.1414 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9588   -1.9376   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.5471   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.9911    0.0293 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.1234   -1.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    0.5938   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.2745   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    0.8423    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.6842    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.4561   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.7781   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6290   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    0.3354    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -0.8381    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.5690   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    1.6078   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.1242   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.6948   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -0.8119   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    1.9071    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    0.2936    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    2.5969   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.7909    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.4950   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -0.7810   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.9346   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB04394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(N2CCCC2=O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)

> <INCHI_KEY>
FPCPYSKJIRSWIG-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O5S

> <MOLECULAR_WEIGHT>
285.276

> <EXACT_MASS>
285.041941167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002506329377655133

> <JCHEM_AVERAGE_POLARIZABILITY>
25.961045800232938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.15195982499999983

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.59987200203101

> <JCHEM_PKA_STRONGEST_BASIC>
-3.950726551747759

> <JCHEM_POLAR_SURFACE_AREA>
123.60999999999999

> <JCHEM_REFRACTIVITY>
65.41060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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

3D structure for 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide (DB04394)

Structure for 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide (DB04394)