MMsINC Database Search


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MMsINC code: MMs02140158

Type: Neutral
Formula: C₁₅H₁₄F₃N₃OS

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)C(C(=O)N1CCCC1)C#N

InChI:

InChI=1/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.671 kcal/mol

Physical Properties
Molecular Weight: 341.357 g/mol	logS: -4.63129	SlogP: 3.51838	Reactive groups: 0

Topological Properties
Globularity: 0.100009	Sterimol/B1: 2.5513	Sterimol/B2: 3.06155	Sterimol/B3: 6.04725
Sterimol/B4: 6.37034	Sterimol/L: 15.1967

Surface and Volume Properties
Accessible surface: 548.141	Positive charged surface: 266.221	Negative charged surface: 281.92	Volume: 285
Hydrophobic surface: 306.86	Hydrophilic surface: 241.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.