MMsINC Database Search


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

MMsINC code: MMs01195983

Type: Ionized
Formula: C₁₇H₂₃F₃N₃OS+

SMILES:

S1C(C)C(=O)N(CCN2CC[NH2+]CC2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H22F3N3OS/c1-12-15(24)23(11-10-22-8-6-21-7-9-22)16(25-12)13-2-4-14(5-3-13)17(18,19)20/h2-5,12,16,21H,6-11H2,1H3/p+1/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4764 kcal/mol

Physical Properties
Molecular Weight: 374.451 g/mol	logS: -3.61951	SlogP: 1.9539	Reactive groups: 0

Topological Properties
Globularity: 0.104041	Sterimol/B1: 2.29968	Sterimol/B2: 2.76454	Sterimol/B3: 4.56354
Sterimol/B4: 10.1387	Sterimol/L: 13.9052

Surface and Volume Properties
Accessible surface: 598.445	Positive charged surface: 370.77	Negative charged surface: 227.675	Volume: 336.625
Hydrophobic surface: 349.552	Hydrophilic surface: 248.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs01195982
COMGENEX-ZINC06727761