FIH
  Mrv0541 02241213382D          

 26 28  0  0  0  0            999 V2000
   -2.0893   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -2.0954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.0619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07770

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)

> <INCHI_KEY>
DJPFUQBNQLKCAB-UHFFFAOYSA-N

> <FORMULA>
C18H14FNO4S2

> <MOLECULAR_WEIGHT>
391.436

> <EXACT_MASS>
391.034827526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.265432431586465

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88113283060187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-fluorophenyl)-3-(4-methylbenzenesulfonamido)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.331430155333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4411243245997625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8227459448397614

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
97.21419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID

$$$$