MMsINC Database Search


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MMsINC code: MMs01626470

Type: Neutral
Formula: C₁₃H₁₃ClF₃N₃O₂S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1c(n(nc1C)C)C)C(F)(F)F

InChI:

InChI=1/C13H13ClF3N3O2S/c1-7-12(8(2)20(3)18-7)19-23(21,22)11-6-9(13(15,16)17)4-5-10(11)14/h4-6,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7673 kcal/mol

Physical Properties
Molecular Weight: 367.779 g/mol	logS: -3.79439	SlogP: 4.18064	Reactive groups: 0

Topological Properties
Globularity: 0.407043	Sterimol/B1: 2.0165	Sterimol/B2: 4.02241	Sterimol/B3: 5.64877
Sterimol/B4: 7.22167	Sterimol/L: 12.2195

Surface and Volume Properties
Accessible surface: 512.772	Positive charged surface: 235.965	Negative charged surface: 276.808	Volume: 283.5
Hydrophobic surface: 326.951	Hydrophilic surface: 185.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.