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MMsINC code: MMs03033471

Type: Neutral
Formula: C₁₈H₂₂ClNOS

SMILES:

Clc1cc2c(NC(=O)C(C(CC)C)=C2SC2CCCC2)cc1

InChI:

InChI=1/C18H22ClNOS/c1-3-11(2)16-17(22-13-6-4-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7606 kcal/mol

Physical Properties
Molecular Weight: 335.899 g/mol	logS: -6.52544	SlogP: 5.7251	Reactive groups: 0

Topological Properties
Globularity: 0.167053	Sterimol/B1: 3.05493	Sterimol/B2: 4.23175	Sterimol/B3: 5.84909
Sterimol/B4: 6.17438	Sterimol/L: 13.8954

Surface and Volume Properties
Accessible surface: 548.444	Positive charged surface: 320.01	Negative charged surface: 228.434	Volume: 320
Hydrophobic surface: 437.475	Hydrophilic surface: 110.969

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

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: no related molecules available.