MMsINC Database Search


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MMsINC code: MMs01679895

Type: Neutral
Formula: C₁₂H₉F₃N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccccc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3478 kcal/mol

Physical Properties
Molecular Weight: 302.276 g/mol	logS: -3.15639	SlogP: 3.2127	Reactive groups: 0

Topological Properties
Globularity: 0.212152	Sterimol/B1: 2.64861	Sterimol/B2: 3.06718	Sterimol/B3: 5.39787
Sterimol/B4: 5.87723	Sterimol/L: 11.3252

Surface and Volume Properties
Accessible surface: 437.265	Positive charged surface: 200.823	Negative charged surface: 236.442	Volume: 232.875
Hydrophobic surface: 289.834	Hydrophilic surface: 147.431

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.