23649245
  -OEChem-09231815423D

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M  END
> <DATABASE_ID>
DB11692

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYTBBBAHNIWFOD-NRFANRHFSA-N/SDF?record_type=3d

> <SMILES>
CC[C@H](NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

> <INCHI_KEY>
QYTBBBAHNIWFOD-NRFANRHFSA-N

> <FORMULA>
C26H25N3O3S

> <MOLECULAR_WEIGHT>
459.56

> <EXACT_MASS>
459.161662851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06203685297268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.275002238333332

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.63326637048458

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.360483008700849

> <JCHEM_PKA_STRONGEST_BASIC>
0.434856229612653

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
128.9572

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$