MMsINC Database Search


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MMsINC code: MMs02632759

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9444 kcal/mol

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

Topological Properties
Globularity: 0.210913	Sterimol/B1: 2.52718	Sterimol/B2: 4.79516	Sterimol/B3: 5.29309
Sterimol/B4: 5.3915	Sterimol/L: 13.2011

Surface and Volume Properties
Accessible surface: 494.674	Positive charged surface: 147.79	Negative charged surface: 346.884	Volume: 257
Hydrophobic surface: 412.935	Hydrophilic surface: 81.739

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.