462919
  -OEChem-10051721033D

 32 33  0     0  0  0  0  0  0999 V2000
    5.1373   -0.0762    0.0168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    2.5808   -0.3443 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.3664    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.8734   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.2303    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -0.2194   -0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.5740   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.1186   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -0.1855   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    0.1086    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.3793   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.0748    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -0.4131   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.1442    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.0184    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.9416   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -1.4055    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    0.7660   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415   -1.5810   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870   -0.4952   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    0.3201    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -0.5525   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.2620    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.6154   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.4199   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -2.2606    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020    1.5959   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -2.5629    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.6321   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    2.1604    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    1.8124   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    3.0979   -1.1640 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07476

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)

> <INCHI_KEY>
MRLVIVXGUGNENL-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O3S2

> <MOLECULAR_WEIGHT>
308.376

> <EXACT_MASS>
308.02893364

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9788715202072595

> <JCHEM_AVERAGE_POLARIZABILITY>
29.270170812308244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)-2-sulfanylbenzamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7643685709999999

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.267004820446862

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3453518941151374

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115756113132619

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
81.7592

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$