MMsINC Database Search


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

MMsINC code: MMs01223151

Type: Neutral
Formula: C₁₂H₉F₃N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H9F3N2O2S/c13-12(14,15)9-3-1-5-11(7-9)20(18,19)17-10-4-2-6-16-8-10/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6396 kcal/mol

Physical Properties
Molecular Weight: 302.276 g/mol	logS: -2.84513	SlogP: 3.2127	Reactive groups: 0

Topological Properties
Globularity: 0.240444	Sterimol/B1: 2.65783	Sterimol/B2: 4.23791	Sterimol/B3: 5.20143
Sterimol/B4: 5.55156	Sterimol/L: 10.7984

Surface and Volume Properties
Accessible surface: 446.545	Positive charged surface: 209.661	Negative charged surface: 236.884	Volume: 234.875
Hydrophobic surface: 252.147	Hydrophilic surface: 194.398

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.