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MMsINC code: MMs00654223

Type: Neutral
Formula: C₁₃H₁₂ClNOS

SMILES:

Clc1cc(ccc1)CNC(=O)Cc1sccc1

InChI:

InChI=1/C13H12ClNOS/c14-11-4-1-3-10(7-11)9-15-13(16)8-12-5-2-6-17-12/h1-7H,8-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.03 kcal/mol

Physical Properties
Molecular Weight: 265.764 g/mol	logS: -3.90134	SlogP: 3.52677	Reactive groups: 0

Topological Properties
Globularity: 0.0439863	Sterimol/B1: 2.44248	Sterimol/B2: 3.00562	Sterimol/B3: 3.28975
Sterimol/B4: 5.9016	Sterimol/L: 15.8671

Surface and Volume Properties
Accessible surface: 495.814	Positive charged surface: 235.826	Negative charged surface: 259.988	Volume: 242.25
Hydrophobic surface: 447.816	Hydrophilic surface: 47.998

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.