MMsINC Database Search


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

MMsINC code: MMs00264588

Type: Tautomer
Formula: C₁₄H₁₆FNS

SMILES:

s1c(ccc1C)CNCCc1ccc(F)cc1

InChI:

InChI=1/C14H16FNS/c1-11-2-7-14(17-11)10-16-9-8-12-3-5-13(15)6-4-12/h2-7,16H,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4641 kcal/mol

Physical Properties
Molecular Weight: 249.353 g/mol	logS: -3.36979	SlogP: 3.79429	Reactive groups: 0

Topological Properties
Globularity: 0.0329545	Sterimol/B1: 2.69486	Sterimol/B2: 2.85264	Sterimol/B3: 3.65682
Sterimol/B4: 4.56414	Sterimol/L: 17.3635

Surface and Volume Properties
Accessible surface: 507.124	Positive charged surface: 286.026	Negative charged surface: 221.098	Volume: 247.875
Hydrophobic surface: 483.762	Hydrophilic surface: 23.362

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

Parent related molecule:

MMs00264587
ASINEX-ZINC02181786