MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02133349

Type: Neutral
Formula: C₁₁H₇ClOS

SMILES:

Clc1ccc(cc1)C(=O)c1sccc1

InChI:

InChI=1/C11H7ClOS/c12-9-5-3-8(4-6-9)11(13)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)=60.6226 kcal/mol

Physical Properties
Molecular Weight: 222.695 g/mol	logS: -3.99865	SlogP: 3.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0175587	Sterimol/B1: 2.56617	Sterimol/B2: 2.6067	Sterimol/B3: 3.85314
Sterimol/B4: 4.23567	Sterimol/L: 13.4037

Surface and Volume Properties
Accessible surface: 396.851	Positive charged surface: 143.602	Negative charged surface: 253.249	Volume: 193.75
Hydrophobic surface: 360.531	Hydrophilic surface: 36.32

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.