MMsINC Database Search


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MMsINC code: MMs02218434

Type: Neutral
Formula: C₁₃H₈ClF₄NO₂S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F

InChI:

InChI=1/C13H8ClF4NO2S/c14-12-6-3-9(7-11(12)13(16,17)18)19-22(20,21)10-4-1-8(15)2-5-10/h1-7,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.961 kcal/mol

Physical Properties
Molecular Weight: 353.723 g/mol	logS: -5.13254	SlogP: 4.6102	Reactive groups: 0

Topological Properties
Globularity: 0.261252	Sterimol/B1: 3.17644	Sterimol/B2: 3.3293	Sterimol/B3: 4.68898
Sterimol/B4: 5.81082	Sterimol/L: 12.1405

Surface and Volume Properties
Accessible surface: 483.325	Positive charged surface: 155.125	Negative charged surface: 328.2	Volume: 256.375
Hydrophobic surface: 310.189	Hydrophilic surface: 173.136

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.