MMsINC Database Search


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MMsINC code: MMs00562658

Type: Neutral
Formula: C₁₂H₉ClOS₂

SMILES:

Clc1ccc(cc1)C(=O)CSc1sccc1

InChI:

InChI=1/C12H9ClOS2/c13-10-5-3-9(4-6-10)11(14)8-16-12-2-1-7-15-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2338 kcal/mol

Physical Properties
Molecular Weight: 268.788 g/mol	logS: -5.20483	SlogP: 4.3765	Reactive groups: 0

Topological Properties
Globularity: 0.00439798	Sterimol/B1: 2.37423	Sterimol/B2: 2.37587	Sterimol/B3: 3.9315
Sterimol/B4: 4.34102	Sterimol/L: 16.135

Surface and Volume Properties
Accessible surface: 470.532	Positive charged surface: 179.328	Negative charged surface: 291.204	Volume: 233.875
Hydrophobic surface: 402.465	Hydrophilic surface: 68.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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.