628
  Mrv0541 02231217472D          

 30 33  0  0  0  0            999 V2000
    1.8313    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    0.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -2.1002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -2.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.5827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.8923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  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
 19 27  1  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
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04607

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)

> <INCHI_KEY>
UQAWGIKJINAKIZ-UHFFFAOYSA-N

> <FORMULA>
C20H14Cl2N4O3S

> <MOLECULAR_WEIGHT>
461.321

> <EXACT_MASS>
460.016366438

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007403720086463325

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42321718244515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.067405889333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.698805580984068

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.74574483193235

> <JCHEM_PKA_STRONGEST_BASIC>
4.883161689193282

> <JCHEM_POLAR_SURFACE_AREA>
106.56

> <JCHEM_REFRACTIVITY>
117.07909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE

$$$$