MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00070037

Type: Neutral
Formula: C₁₃H₁₂F₃N₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nc(N)cc(n1)N

InChI:

InChI=1/C13H12F3N5OS/c14-13(15,16)7-2-1-3-8(4-7)19-11(22)6-23-12-20-9(17)5-10(18)21-12/h1-5H,6H2,(H,19,22)(H4,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3695 kcal/mol

Physical Properties
Molecular Weight: 343.333 g/mol	logS: -5.02814	SlogP: 2.7021	Reactive groups: 0

Topological Properties
Globularity: 0.0179852	Sterimol/B1: 2.15256	Sterimol/B2: 2.69298	Sterimol/B3: 4.04284
Sterimol/B4: 6.06309	Sterimol/L: 17.0964

Surface and Volume Properties
Accessible surface: 551.705	Positive charged surface: 285.542	Negative charged surface: 266.163	Volume: 273.5
Hydrophobic surface: 192.476	Hydrophilic surface: 359.229

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.