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MMsINC code: MMs03033473

Type: Neutral
Formula: C₁₈H₂₂ClNOS

SMILES:

Clc1cc2c(NC(=O)C(CCC)=C2SC2CCCCC2)cc1

InChI:

InChI=1/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1951 kcal/mol

Physical Properties
Molecular Weight: 335.899 g/mol	logS: -6.52544	SlogP: 5.8692	Reactive groups: 0

Topological Properties
Globularity: 0.16185	Sterimol/B1: 2.42742	Sterimol/B2: 3.84055	Sterimol/B3: 4.09881
Sterimol/B4: 10.8517	Sterimol/L: 12.2239

Surface and Volume Properties
Accessible surface: 548.257	Positive charged surface: 323.852	Negative charged surface: 224.404	Volume: 320.5
Hydrophobic surface: 445.62	Hydrophilic surface: 102.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.