MMsINC Database Search


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

MMsINC code: MMs03434414

Type: Neutral
Formula: C₂₁H₁₉FN₃OS+

SMILES:

s1cccc1C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1F

InChI:

InChI=1/C21H18FN3OS/c1-14(23-21(26)19-11-6-12-27-19)20-24-17-9-4-5-10-18(17)25(20)13-15-7-2-3-8-16(15)22/h2-12,14H,13H2,1H3,(H,23,26)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6039 kcal/mol

Physical Properties
Molecular Weight: 380.467 g/mol	logS: -5.61681	SlogP: 4.5572	Reactive groups: 0

Topological Properties
Globularity: 0.129501	Sterimol/B1: 1.969	Sterimol/B2: 5.67881	Sterimol/B3: 6.29677
Sterimol/B4: 6.66434	Sterimol/L: 15.7068

Surface and Volume Properties
Accessible surface: 616.52	Positive charged surface: 319.804	Negative charged surface: 296.716	Volume: 351.375
Hydrophobic surface: 523.47	Hydrophilic surface: 93.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.