MMsINC Database Search


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

MMsINC code: MMs02671401

Type: Neutral
Formula: C₁₈H₁₆FN₂S+

SMILES:

S1CCC[n+]2cc(n(c12)-c1ccc(F)cc1)-c1ccccc1

InChI:

InChI=1/C18H16FN2S/c19-15-7-9-16(10-8-15)21-17(14-5-2-1-3-6-14)13-20-11-4-12-22-18(20)21/h1-3,5-10,13H,4,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.442 kcal/mol

Physical Properties
Molecular Weight: 311.404 g/mol	logS: -6.2405	SlogP: 4.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0843421	Sterimol/B1: 3.03693	Sterimol/B2: 3.40954	Sterimol/B3: 3.92237
Sterimol/B4: 8.63977	Sterimol/L: 13.5927

Surface and Volume Properties
Accessible surface: 525.783	Positive charged surface: 327.949	Negative charged surface: 197.835	Volume: 291.75
Hydrophobic surface: 465.611	Hydrophilic surface: 60.172

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

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.