MMsINC Database Search


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MMsINC code: MMs01400137

Type: Neutral
Formula: C₁₃H₆ClF₆NO₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1C(F)(F)F

InChI:

InChI=1/C13H6ClF6NO2S/c14-8-2-1-6(5-7(8)13(18,19)20)24(22,23)21-10-4-3-9(15)11(16)12(10)17/h1-5,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7567 kcal/mol

Physical Properties
Molecular Weight: 389.703 g/mol	logS: -5.7225	SlogP: 4.8884	Reactive groups: 0

Topological Properties
Globularity: 0.253026	Sterimol/B1: 3.47132	Sterimol/B2: 3.69479	Sterimol/B3: 4.74379
Sterimol/B4: 6.39305	Sterimol/L: 11.7089

Surface and Volume Properties
Accessible surface: 490.614	Positive charged surface: 135.383	Negative charged surface: 355.232	Volume: 261.625
Hydrophobic surface: 323.011	Hydrophilic surface: 167.603

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.