MMsINC Database Search


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MMsINC code: MMs01082521

Type: Neutral
Formula: C₁₂H₆Cl₅NO₂S

SMILES:

Clc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl

InChI:

InChI=1/C12H6Cl5NO2S/c13-6-1-2-7(14)12(3-6)21(19,20)18-11-5-9(16)8(15)4-10(11)17/h1-5,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8948 kcal/mol

Physical Properties
Molecular Weight: 405.516 g/mol	logS: -6.71817	SlogP: 5.7544	Reactive groups: 0

Topological Properties
Globularity: 0.151383	Sterimol/B1: 3.10454	Sterimol/B2: 4.38916	Sterimol/B3: 4.82167
Sterimol/B4: 5.86949	Sterimol/L: 12.1039

Surface and Volume Properties
Accessible surface: 506.715	Positive charged surface: 103.834	Negative charged surface: 402.881	Volume: 283.625
Hydrophobic surface: 437.224	Hydrophilic surface: 69.491

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.