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MMsINC code: MMs00747014

Type: Neutral
Formula: C₁₃H₁₈ClNOS

SMILES:

Clc1ccc(cc1)C(=O)NCCSC(C)(C)C

InChI:

InChI=1/C13H18ClNOS/c1-13(2,3)17-9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.775 kcal/mol

Physical Properties
Molecular Weight: 271.812 g/mol	logS: -4.23881	SlogP: 3.6015	Reactive groups: 0

Topological Properties
Globularity: 0.0387742	Sterimol/B1: 2.37505	Sterimol/B2: 3.32795	Sterimol/B3: 4.87418
Sterimol/B4: 5.06395	Sterimol/L: 17.2343

Surface and Volume Properties
Accessible surface: 522.369	Positive charged surface: 280.324	Negative charged surface: 242.045	Volume: 263.625
Hydrophobic surface: 397.205	Hydrophilic surface: 125.164

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.