MMsINC Database Search


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

MMsINC code: MMs01648613

Type: Neutral
Formula: C₁₆H₁₇F₃N₄OS

SMILES:

s1cc(nc1C)CC(=O)N1CCN(CC1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C16H17F3N4OS/c1-11-21-13(10-25-11)8-15(24)23-6-4-22(5-7-23)14-3-2-12(9-20-14)16(17,18)19/h2-3,9-10H,4-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.152 kcal/mol

Physical Properties
Molecular Weight: 370.399 g/mol	logS: -2.48159	SlogP: 3.06809	Reactive groups: 0

Topological Properties
Globularity: 0.0514926	Sterimol/B1: 2.8414	Sterimol/B2: 3.77983	Sterimol/B3: 4.08719
Sterimol/B4: 4.56233	Sterimol/L: 19.3331

Surface and Volume Properties
Accessible surface: 592.873	Positive charged surface: 338.002	Negative charged surface: 254.871	Volume: 311.75
Hydrophobic surface: 432.269	Hydrophilic surface: 160.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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.