MMsINC Database Search


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MMsINC code: MMs00832784

Type: Neutral
Formula: C₁₂H₉Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.638 kcal/mol

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

Topological Properties
Globularity: 0.256451	Sterimol/B1: 2.82887	Sterimol/B2: 3.97388	Sterimol/B3: 4.8265
Sterimol/B4: 6.37269	Sterimol/L: 12.1481

Surface and Volume Properties
Accessible surface: 462.377	Positive charged surface: 163.575	Negative charged surface: 298.802	Volume: 241.5
Hydrophobic surface: 386.461	Hydrophilic surface: 75.916

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.