MMsINC Database Search


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MMsINC code: MMs02555190

Type: Neutral
Formula: C₁₂H₉ClFNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(F)ccc2)ccc1

InChI:

InChI=1/C12H9ClFNO2S/c13-9-3-1-5-11(7-9)15-18(16,17)12-6-2-4-10(14)8-12/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6158 kcal/mol

Physical Properties
Molecular Weight: 285.726 g/mol	logS: -4.07599	SlogP: 3.2799	Reactive groups: 0

Topological Properties
Globularity: 0.274511	Sterimol/B1: 2.47057	Sterimol/B2: 3.69334	Sterimol/B3: 5.41595
Sterimol/B4: 5.83266	Sterimol/L: 11.521

Surface and Volume Properties
Accessible surface: 449.008	Positive charged surface: 175.825	Negative charged surface: 273.183	Volume: 230.125
Hydrophobic surface: 368.825	Hydrophilic surface: 80.183

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.