MMsINC Database Search


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MMsINC code: MMs01224536

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂S

SMILES:

Clc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C12H8Cl3NO2S/c13-8-1-4-10(5-2-8)19(17,18)16-12-7-9(14)3-6-11(12)15/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7949 kcal/mol

Physical Properties
Molecular Weight: 336.626 g/mol	logS: -5.24959	SlogP: 4.4476	Reactive groups: 0

Topological Properties
Globularity: 0.269409	Sterimol/B1: 3.91796	Sterimol/B2: 4.21493	Sterimol/B3: 4.61968
Sterimol/B4: 5.58164	Sterimol/L: 11.6844

Surface and Volume Properties
Accessible surface: 485.838	Positive charged surface: 137.951	Negative charged surface: 347.887	Volume: 257.75
Hydrophobic surface: 409.235	Hydrophilic surface: 76.603

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.