Mrv2304 12142316592D          

 23 25  0  0  0  0            999 V2000
    0.3187    3.4131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -2.7494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    3.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    3.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    4.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -3.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -3.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -2.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -3.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  6 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  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>
BKUMVXIXUVYKDQ-GHXNOFRVSA-N

> <FORMULA>
C14H11N3O4S2

> <MOLECULAR_WEIGHT>
349.385

> <EXACT_MASS>
349.019097235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9682468176279626

> <JCHEM_AVERAGE_POLARIZABILITY>
34.078301638475246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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

> <JCHEM_LOGP>
1.0961243876666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.911448176649337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.973782776221523

> <JCHEM_PKA_STRONGEST_BASIC>
1.480297823179567

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
98.25550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <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

$$$$