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MMsINC code: MMs03286652

Type: Neutral
Formula: C₁₀H₁₂ClNOS

SMILES:

Clc1ccc(cc1)C(S)CNC(=O)C

InChI:

InChI=1/C10H12ClNOS/c1-7(13)12-6-10(14)8-2-4-9(11)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5544 kcal/mol

Physical Properties
Molecular Weight: 229.731 g/mol	logS: -3.26112	SlogP: 2.5425	Reactive groups: 1

Topological Properties
Globularity: 0.0808941	Sterimol/B1: 3.16524	Sterimol/B2: 3.79608	Sterimol/B3: 3.819
Sterimol/B4: 4.8031	Sterimol/L: 14.6121

Surface and Volume Properties
Accessible surface: 436.77	Positive charged surface: 205.749	Negative charged surface: 231.021	Volume: 210.125
Hydrophobic surface: 337.408	Hydrophilic surface: 99.362

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.