MMsINC Database Search


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MMsINC code: MMs01455833

Type: Neutral
Formula: C₁₂H₇ClF₃NO₂S

SMILES:

Clc1cc(F)c(S(=O)(=O)Nc2cc(F)ccc2F)cc1

InChI:

InChI=1/C12H7ClF3NO2S/c13-7-1-4-12(10(16)5-7)20(18,19)17-11-6-8(14)2-3-9(11)15/h1-6,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8593 kcal/mol

Physical Properties
Molecular Weight: 321.706 g/mol	logS: -4.66595	SlogP: 3.5581	Reactive groups: 0

Topological Properties
Globularity: 0.149865	Sterimol/B1: 3.4554	Sterimol/B2: 3.68275	Sterimol/B3: 3.8568
Sterimol/B4: 6.24393	Sterimol/L: 12.0953

Surface and Volume Properties
Accessible surface: 449.35	Positive charged surface: 165.034	Negative charged surface: 284.317	Volume: 234.875
Hydrophobic surface: 367.966	Hydrophilic surface: 81.384

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.