SUA
  Mrv0541 02231216522D          

 21 22  0  0  0  0            999 V2000
   -3.2585   -1.1266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.8811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03333

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)

> <INCHI_KEY>
NXMUSVRWCFYOTJ-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O3S3

> <MOLECULAR_WEIGHT>
342.457

> <EXACT_MASS>
342.016654394

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7246432738014498

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35532269496511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.119723948666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.511219889713356

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.580441842331828

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2297530682748206

> <JCHEM_POLAR_SURFACE_AREA>
81.42

> <JCHEM_REFRACTIVITY>
89.16680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03333

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester

$$$$