C85
  Mrv0541 02241213292D          

 23 25  0  0  0  0            999 V2000
   -0.6773    3.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    3.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    3.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.3281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.9476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -2.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -3.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07534

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-

> <INCHI_KEY>
InChIKey=BKUMVXIXUVYKDQ-GHXNOFRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84624674053777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.019097235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0961243876666669

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
349.385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.911448166015234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.973782775121114

> <JCHEM_PKA_STRONGEST_BASIC>
1.4711232707434008

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
98.2555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

$$$$