MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01626454

Type: Neutral
Formula: C₁₃H₁₃ClF₃N₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2c(n(nc2C)C)C)cc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5031 kcal/mol

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

Topological Properties
Globularity: 0.37773	Sterimol/B1: 3.06966	Sterimol/B2: 3.48328	Sterimol/B3: 5.78774
Sterimol/B4: 6.74319	Sterimol/L: 12.3651

Surface and Volume Properties
Accessible surface: 513.413	Positive charged surface: 231.074	Negative charged surface: 282.339	Volume: 284.75
Hydrophobic surface: 332.054	Hydrophilic surface: 181.359

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.