MMsINC Database Search


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MMsINC code: MMs01700017

Type: Neutral
Formula: C₁₃H₈Cl₂F₃NO₂S

SMILES:

Clc1c(S(=O)(=O)Nc2ccc(cc2)C(F)(F)F)cccc1Cl

InChI:

InChI=1/C13H8Cl2F3NO2S/c14-10-2-1-3-11(12(10)15)22(20,21)19-9-6-4-8(5-7-9)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)=48.2404 kcal/mol

Physical Properties
Molecular Weight: 370.178 g/mol	logS: -5.57185	SlogP: 5.1245	Reactive groups: 0

Topological Properties
Globularity: 0.250735	Sterimol/B1: 2.6432	Sterimol/B2: 2.93509	Sterimol/B3: 5.74634
Sterimol/B4: 6.61558	Sterimol/L: 12.9931

Surface and Volume Properties
Accessible surface: 498.787	Positive charged surface: 150.815	Negative charged surface: 347.972	Volume: 269.125
Hydrophobic surface: 323.998	Hydrophilic surface: 174.789

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.