MMsINC Database Search


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

MMsINC code: MMs01692580

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₂S

SMILES:

s1cccc1C(N1CCOCC1)CN\C(=C\C(=O)C(F)(F)F)\C

InChI:

InChI=1/C15H19F3N2O2S/c1-11(9-14(21)15(16,17)18)19-10-12(13-3-2-8-23-13)20-4-6-22-7-5-20/h2-3,8-9,12,19H,4-7,10H2,1H3/b11-9-/t12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.826 kcal/mol

Physical Properties
Molecular Weight: 348.389 g/mol	logS: -3.11449	SlogP: 3.2616	Reactive groups: 1

Topological Properties
Globularity: 0.14371	Sterimol/B1: 2.08204	Sterimol/B2: 3.26951	Sterimol/B3: 4.64184
Sterimol/B4: 8.11271	Sterimol/L: 14.5656

Surface and Volume Properties
Accessible surface: 546.959	Positive charged surface: 293.775	Negative charged surface: 253.184	Volume: 298.375
Hydrophobic surface: 397.085	Hydrophilic surface: 149.874

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01692582
ENAMINE-ZINC06651978