MMsINC Database Search


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MMsINC code: MMs03784420

Type: Neutral
Formula: C₁₃H₈ClF₄NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2387 kcal/mol

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

Topological Properties
Globularity: 0.313545	Sterimol/B1: 3.11542	Sterimol/B2: 3.1786	Sterimol/B3: 5.54162
Sterimol/B4: 5.75492	Sterimol/L: 11.1815

Surface and Volume Properties
Accessible surface: 468.621	Positive charged surface: 157.506	Negative charged surface: 311.116	Volume: 256.125
Hydrophobic surface: 333.736	Hydrophilic surface: 134.885

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.