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MMsINC code: MMs01013956

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1nc2cccnc2n1Cc1ccc(cc1)C

InChI:

InChI=1/C22H19N3O2S/c1-15-4-6-16(7-5-15)13-25-20-19(3-2-12-23-20)24-22(25)28-14-17-8-10-18(11-9-17)21(26)27/h2-12H,13-14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7417 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -7.27977	SlogP: 5.31132	Reactive groups: 0

Topological Properties
Globularity: 0.0681488	Sterimol/B1: 2.26499	Sterimol/B2: 2.50781	Sterimol/B3: 4.91004
Sterimol/B4: 11.0868	Sterimol/L: 17.4443

Surface and Volume Properties
Accessible surface: 671.712	Positive charged surface: 410.161	Negative charged surface: 261.551	Volume: 368.625
Hydrophobic surface: 516.337	Hydrophilic surface: 155.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01013957
CHEMDIV-ZINC06751082