MMsINC Database Search


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MMsINC code: MMs02684022

Type: Neutral
Formula: C₁₃H₉ClF₃NO₂S

SMILES:

Clc1cc(C(F)(F)F)c(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C13H9ClF3NO2S/c14-9-6-7-12(11(8-9)13(15,16)17)18-21(19,20)10-4-2-1-3-5-10/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6362 kcal/mol

Physical Properties
Molecular Weight: 335.733 g/mol	logS: -4.83756	SlogP: 4.4711	Reactive groups: 0

Topological Properties
Globularity: 0.307068	Sterimol/B1: 2.35508	Sterimol/B2: 3.89616	Sterimol/B3: 5.40646
Sterimol/B4: 5.99531	Sterimol/L: 11.6472

Surface and Volume Properties
Accessible surface: 472.812	Positive charged surface: 154.131	Negative charged surface: 318.68	Volume: 252.625
Hydrophobic surface: 315.708	Hydrophilic surface: 157.104

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.