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MMsINC code: MMs02621058

Type: Ionized
Formula: C₂₀H₁₂ClN₂O₂S-

SMILES:

Clc1ccc(cc1)-c1c2c(sc(C(=O)[O-])c2N)nc(c1)-c1ccccc1

InChI:

InChI=1/C20H13ClN2O2S/c21-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)23-19-16(14)17(22)18(26-19)20(24)25/h1-10H,22H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1097 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -8.05117	SlogP: 4.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0670649	Sterimol/B1: 3.55312	Sterimol/B2: 3.84382	Sterimol/B3: 5.68791
Sterimol/B4: 7.85303	Sterimol/L: 15.5985

Surface and Volume Properties
Accessible surface: 591.59	Positive charged surface: 250.12	Negative charged surface: 332.886	Volume: 327.625
Hydrophobic surface: 461.104	Hydrophilic surface: 130.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02621057
PHARMEK-ZINC01305941