MMsINC Database Search


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MMsINC code: MMs02217769

Type: Neutral
Formula: C₁₄H₁₂Cl₃NO₂S

SMILES:

Clc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C14H12Cl3NO2S/c1-8-3-4-9(2)13(5-8)18-21(19,20)14-7-11(16)10(15)6-12(14)17/h3-7,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6062 kcal/mol

Physical Properties
Molecular Weight: 364.68 g/mol	logS: -5.88398	SlogP: 5.06444	Reactive groups: 0

Topological Properties
Globularity: 0.136615	Sterimol/B1: 2.26868	Sterimol/B2: 3.66083	Sterimol/B3: 4.28326
Sterimol/B4: 8.30025	Sterimol/L: 13.5504

Surface and Volume Properties
Accessible surface: 511.306	Positive charged surface: 179.78	Negative charged surface: 331.526	Volume: 289.5
Hydrophobic surface: 444.843	Hydrophilic surface: 66.463

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.