AAZ
  Mrv0541 02241213212D          

 31 34  0  0  0  0            999 V2000
    0.8208    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.1978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -1.7805    0.0000 N   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  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07334

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)

> <INCHI_KEY>
HTIZPBXCJPQDEM-UHFFFAOYSA-N

> <FORMULA>
C23H21N3O4S

> <MOLECULAR_WEIGHT>
435.496

> <EXACT_MASS>
435.125276865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002367692275097656

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21329446472618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.613577176333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.719432061533695

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086450999672314

> <JCHEM_PKA_STRONGEST_BASIC>
4.375369953177657

> <JCHEM_POLAR_SURFACE_AREA>
94.32000000000001

> <JCHEM_REFRACTIVITY>
117.48030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE

$$$$