MMsINC Database Search


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

MMsINC code: MMs03186291

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/p+1/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3515 kcal/mol

Physical Properties
Molecular Weight: 349.45 g/mol	logS: -3.89275	SlogP: 1.7574	Reactive groups: 0

Topological Properties
Globularity: 0.132068	Sterimol/B1: 2.19251	Sterimol/B2: 4.06328	Sterimol/B3: 6.1859
Sterimol/B4: 6.8112	Sterimol/L: 15.6804

Surface and Volume Properties
Accessible surface: 572.797	Positive charged surface: 356.388	Negative charged surface: 216.409	Volume: 332.625
Hydrophobic surface: 501.802	Hydrophilic surface: 70.995

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03186290
PUBCHEM-ZINC04959718