MMsINC Database Search


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MMsINC code: MMs00050783

Type: Neutral
Formula: C₁₅H₁₂F₃N₂O₃PS

SMILES:

S=P(Oc1nc(cc(C(F)(F)F)c1C#N)-c1ccccc1)(OC)OC

InChI:

InChI=1/C15H12F3N2O3PS/c1-21-24(25,22-2)23-14-11(9-19)12(15(16,17)18)8-13(20-14)10-6-4-3-5-7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7797 kcal/mol

Physical Properties
Molecular Weight: 388.306 g/mol	logS: -5.67708	SlogP: 4.84668	Reactive groups: 0

Topological Properties
Globularity: 0.0617308	Sterimol/B1: 2.36737	Sterimol/B2: 2.54497	Sterimol/B3: 4.48578
Sterimol/B4: 8.94158	Sterimol/L: 15.173

Surface and Volume Properties
Accessible surface: 561.863	Positive charged surface: 269.863	Negative charged surface: 286.625	Volume: 310.5
Hydrophobic surface: 342.946	Hydrophilic surface: 218.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.