MMsINC Database Search


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MMsINC code: MMs01412201

Type: Neutral
Formula: C₁₃H₇ClF₅NO₂S

SMILES:

Clc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(F)cc2F)cc1

InChI:

InChI=1/C13H7ClF5NO2S/c14-7-1-4-12(9(5-7)13(17,18)19)23(21,22)20-11-3-2-8(15)6-10(11)16/h1-6,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9913 kcal/mol

Physical Properties
Molecular Weight: 371.713 g/mol	logS: -5.42752	SlogP: 4.7493	Reactive groups: 0

Topological Properties
Globularity: 0.31515	Sterimol/B1: 3.66154	Sterimol/B2: 4.25388	Sterimol/B3: 4.3776
Sterimol/B4: 5.24633	Sterimol/L: 11.7727

Surface and Volume Properties
Accessible surface: 471.779	Positive charged surface: 146.525	Negative charged surface: 325.254	Volume: 254.5
Hydrophobic surface: 337.757	Hydrophilic surface: 134.022

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.