MMsINC Database Search


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MMsINC code: MMs00055548

Type: Neutral
Formula: C₁₁H₇ClOS

SMILES:

ClC(=O)c1ccc(cc1)-c1sccc1

InChI:

InChI=1/C11H7ClOS/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5247 kcal/mol

Physical Properties
Molecular Weight: 222.695 g/mol	logS: -4.55996	SlogP: 3.7941	Reactive groups: 1

Topological Properties
Globularity: 8.60522e-07	Sterimol/B1: 2.18337	Sterimol/B2: 2.18663	Sterimol/B3: 3.20329
Sterimol/B4: 4.38932	Sterimol/L: 13.6093

Surface and Volume Properties
Accessible surface: 397.362	Positive charged surface: 132.988	Negative charged surface: 264.375	Volume: 196.125
Hydrophobic surface: 285.809	Hydrophilic surface: 111.553

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.