MMsINC Database Search


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

MMsINC code: MMs01679380

Type: Neutral
Formula: C₂₀H₂₀F₃N₃S

SMILES:

s1c2c(nc1CN1CCN(CC1)Cc1ccccc1C(F)(F)F)cccc2

InChI:

InChI=1/C20H20F3N3S/c21-20(22,23)16-6-2-1-5-15(16)13-25-9-11-26(12-10-25)14-19-24-17-7-3-4-8-18(17)27-19/h1-8H,9-14H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.692 kcal/mol

Physical Properties
Molecular Weight: 391.461 g/mol	logS: -4.64444	SlogP: 5.4772	Reactive groups: 0

Topological Properties
Globularity: 0.0760737	Sterimol/B1: 2.46544	Sterimol/B2: 3.13285	Sterimol/B3: 4.21018
Sterimol/B4: 8.23256	Sterimol/L: 16.5185

Surface and Volume Properties
Accessible surface: 614.856	Positive charged surface: 351.975	Negative charged surface: 262.881	Volume: 346.75
Hydrophobic surface: 511.521	Hydrophilic surface: 103.335

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01679382
ENAMINE-ZINC06588038