C75
  Mrv0541 02241213292D          

 24 26  0  0  0  0            999 V2000
   -1.5756    2.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    2.7056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    2.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    3.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.3501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -2.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -3.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  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
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07533

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-

> <INCHI_KEY>
InChIKey=FJJJERLTHDXEPT-JYRVWZFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.689076617017534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
363.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.3198004533333334

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
363.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.906129786359676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.937474623467436

> <JCHEM_PKA_STRONGEST_BASIC>
1.471123243720421

> <JCHEM_POLAR_SURFACE_AREA>
112.25999999999999

> <JCHEM_REFRACTIVITY>
103.15219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE

$$$$