MMsINC Database Search


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MMsINC code: MMs00846670

Type: Neutral
Formula: C₁₂H₉Cl₂NO₂S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C12H9Cl2NO2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2602 kcal/mol

Physical Properties
Molecular Weight: 302.181 g/mol	logS: -4.5153	SlogP: 3.7942	Reactive groups: 0

Topological Properties
Globularity: 0.253705	Sterimol/B1: 2.41927	Sterimol/B2: 4.64504	Sterimol/B3: 5.30696
Sterimol/B4: 5.36224	Sterimol/L: 12.713

Surface and Volume Properties
Accessible surface: 469.265	Positive charged surface: 169.496	Negative charged surface: 299.769	Volume: 241.5
Hydrophobic surface: 388.654	Hydrophilic surface: 80.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.