MMsINC Database Search


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MMsINC code: MMs00845468

Type: Neutral
Formula: C₁₂H₉Cl₂NO₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4638 kcal/mol

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

Topological Properties
Globularity: 0.260434	Sterimol/B1: 3.3278	Sterimol/B2: 3.6867	Sterimol/B3: 5.51921
Sterimol/B4: 5.93772	Sterimol/L: 11.681

Surface and Volume Properties
Accessible surface: 462.149	Positive charged surface: 166.111	Negative charged surface: 296.038	Volume: 241.375
Hydrophobic surface: 386.507	Hydrophilic surface: 75.642

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.