MMsINC Database Search


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

MMsINC code: MMs02640312

Type: Neutral
Formula: C₁₅H₁₆F₃N₃S

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)NC1CCCCC1

InChI:

InChI=1/C15H16F3N3S/c16-15(17,18)13-9-11(12-7-4-8-22-12)20-14(21-13)19-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1629 kcal/mol

Physical Properties
Molecular Weight: 327.374 g/mol	logS: -5.38428	SlogP: 5.28	Reactive groups: 0

Topological Properties
Globularity: 0.0525518	Sterimol/B1: 2.49691	Sterimol/B2: 3.29205	Sterimol/B3: 3.5581
Sterimol/B4: 7.64399	Sterimol/L: 16.4378

Surface and Volume Properties
Accessible surface: 540.978	Positive charged surface: 280.901	Negative charged surface: 260.077	Volume: 281.875
Hydrophobic surface: 395.45	Hydrophilic surface: 145.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.