MMsINC Database Search


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MMsINC code: MMs01223161

Type: Neutral
Formula: C₁₃H₉ClF₃NO₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.531 kcal/mol

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

Topological Properties
Globularity: 0.176033	Sterimol/B1: 2.90994	Sterimol/B2: 3.0628	Sterimol/B3: 4.94562
Sterimol/B4: 6.08932	Sterimol/L: 11.8747

Surface and Volume Properties
Accessible surface: 457.961	Positive charged surface: 155.935	Negative charged surface: 302.026	Volume: 249.625
Hydrophobic surface: 322.065	Hydrophilic surface: 135.896

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.