Mrv1572004221606532D          

 19 21  0  0  0  0            999 V2000
   -3.4712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13593

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

> <INCHI_KEY>
VSLIUWLPFRVCDL-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O2S

> <MOLECULAR_WEIGHT>
272.32

> <EXACT_MASS>
272.061948808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78000443847147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfonylphenyl)imidazo[1,2-a]pyridine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.6329336543333337

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.683764117203634

> <JCHEM_PKA_STRONGEST_BASIC>
5.640073007246704

> <JCHEM_POLAR_SURFACE_AREA>
51.440000000000005

> <JCHEM_REFRACTIVITY>
74.70419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zolimidine

> <SYNONYMS>
Zolimidine

$$$$