C94
  Mrv0541 02241213292D          

 27 29  0  0  0  0            999 V2000
   -0.7180    3.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    2.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    2.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    2.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    1.0508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    2.5723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -3.9805    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07538

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-

> <INCHI_KEY>
RGVVHQNJKUNSFQ-WDZFZDKYSA-N

> <FORMULA>
C15H10F3N3O4S2

> <MOLECULAR_WEIGHT>
417.383

> <EXACT_MASS>
417.006481818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.017399647176019092

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15201752446837

> <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)-2-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.9739728693333332

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.852894860274487

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.755367869931204

> <JCHEM_PKA_STRONGEST_BASIC>
1.471132870045883

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
104.22919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07538

> <DRUG_GROUPS>
experimental

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

$$$$