MMsINC Database Search


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

MMsINC code: MMs01647255

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)CNC(=O)Cc1cc(F)ccc1

InChI:

InChI=1/C18H21FN2O2S/c19-15-4-1-3-14(11-15)12-18(22)20-13-16(17-5-2-10-24-17)21-6-8-23-9-7-21/h1-5,10-11,16H,6-9,12-13H2,(H,20,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.685 kcal/mol

Physical Properties
Molecular Weight: 349.45 g/mol	logS: -3.62701	SlogP: 1.29777	Reactive groups: 0

Topological Properties
Globularity: 0.163938	Sterimol/B1: 2.66261	Sterimol/B2: 5.12034	Sterimol/B3: 5.15337
Sterimol/B4: 5.35234	Sterimol/L: 15.4785

Surface and Volume Properties
Accessible surface: 582.093	Positive charged surface: 390.092	Negative charged surface: 192.002	Volume: 330
Hydrophobic surface: 541.84	Hydrophilic surface: 40.253

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

Parent related molecule:

MMs01647254
ENAMINE-ZINC05938227