MMsINC Database Search


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MMsINC code: MMs02324301

Type: Neutral
Formula: C₈H₉ClOS

SMILES:

Clc1sc(cc1)C(=O)C(C)C

InChI:

InChI=1/C8H9ClOS/c1-5(2)8(10)6-3-4-7(9)11-6/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.186 kcal/mol

Physical Properties
Molecular Weight: 188.678 g/mol	logS: -2.95291	SlogP: 3.2402	Reactive groups: 0

Topological Properties
Globularity: 0.10076	Sterimol/B1: 2.30469	Sterimol/B2: 2.94401	Sterimol/B3: 3.86151
Sterimol/B4: 4.51606	Sterimol/L: 11.5486

Surface and Volume Properties
Accessible surface: 370.935	Positive charged surface: 159.208	Negative charged surface: 211.727	Volume: 168.625
Hydrophobic surface: 301.528	Hydrophilic surface: 69.407

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.