MMsINC Database Search


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MMsINC code: MMs02803409

Type: Neutral
Formula: C₁₅H₁₅F₃N₄OS

SMILES:

s1cc(nc1N1N=C(CC1(O)C(F)(F)F)C(C)C)-c1ncccc1

InChI:

InChI=1/C15H15F3N4OS/c1-9(2)11-7-14(23,15(16,17)18)22(21-11)13-20-12(8-24-13)10-5-3-4-6-19-10/h3-6,8-9,23H,7H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.754 kcal/mol

Physical Properties
Molecular Weight: 356.372 g/mol	logS: -3.56867	SlogP: 4.098	Reactive groups: 0

Topological Properties
Globularity: 0.0451176	Sterimol/B1: 2.40989	Sterimol/B2: 2.86061	Sterimol/B3: 3.98053
Sterimol/B4: 8.0333	Sterimol/L: 15.1053

Surface and Volume Properties
Accessible surface: 552.261	Positive charged surface: 302.345	Negative charged surface: 249.917	Volume: 297.375
Hydrophobic surface: 371.367	Hydrophilic surface: 180.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.