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MMsINC code: MMs01239486

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₂S

SMILES:

s1cc(nc1C)-c1c(ncnc1C(F)(F)F)-c1ccc(OC)cc1O

InChI:

InChI=1/C16H12F3N3O2S/c1-8-22-11(6-25-8)13-14(20-7-21-15(13)16(17,18)19)10-4-3-9(24-2)5-12(10)23/h3-7,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6216 kcal/mol

Physical Properties
Molecular Weight: 367.351 g/mol	logS: -4.83792	SlogP: 4.62002	Reactive groups: 0

Topological Properties
Globularity: 0.0803522	Sterimol/B1: 2.31397	Sterimol/B2: 2.80741	Sterimol/B3: 3.9775
Sterimol/B4: 9.9159	Sterimol/L: 14.3092

Surface and Volume Properties
Accessible surface: 539.066	Positive charged surface: 305.947	Negative charged surface: 231.18	Volume: 295.875
Hydrophobic surface: 347.417	Hydrophilic surface: 191.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.