MMsINC Database Search


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MMsINC code: MMs03570223

Type: Neutral
Formula: C₁₂H₉ClOS

SMILES:

Clc1cc(ccc1)-c1sc(cc1)C(=O)C

InChI:

InChI=1/C12H9ClOS/c1-8(14)11-5-6-12(15-11)9-3-2-4-10(13)7-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3874 kcal/mol

Physical Properties
Molecular Weight: 236.722 g/mol	logS: -4.63329	SlogP: 4.2711	Reactive groups: 0

Topological Properties
Globularity: 0.00606277	Sterimol/B1: 2.37494	Sterimol/B2: 2.37517	Sterimol/B3: 3.04835
Sterimol/B4: 5.21746	Sterimol/L: 14.0344

Surface and Volume Properties
Accessible surface: 430.011	Positive charged surface: 169.093	Negative charged surface: 260.919	Volume: 212.75
Hydrophobic surface: 389.411	Hydrophilic surface: 40.6

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.