MMsINC Database Search


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MMsINC code: MMs02716969

Type: Neutral
Formula: C₁₃H₁₀Cl₃NO₂S

SMILES:

Clc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C

InChI:

InChI=1/C13H10Cl3NO2S/c1-8-10(15)3-2-4-12(8)17-20(18,19)13-7-9(14)5-6-11(13)16/h2-7,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2678 kcal/mol

Physical Properties
Molecular Weight: 350.653 g/mol	logS: -5.41006	SlogP: 4.75602	Reactive groups: 0

Topological Properties
Globularity: 0.127348	Sterimol/B1: 3.54175	Sterimol/B2: 3.64084	Sterimol/B3: 4.34808
Sterimol/B4: 6.06238	Sterimol/L: 13.381

Surface and Volume Properties
Accessible surface: 495.578	Positive charged surface: 155.933	Negative charged surface: 339.645	Volume: 270.75
Hydrophobic surface: 428.772	Hydrophilic surface: 66.806

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.