MMsINC Database Search


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

MMsINC code: MMs00264586

Type: Tautomer
Formula: C₁₄H₁₆FNS

SMILES:

s1c(ccc1C)CNCCc1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6484 kcal/mol

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

Topological Properties
Globularity: 0.0345022	Sterimol/B1: 2.52587	Sterimol/B2: 3.09438	Sterimol/B3: 3.7557
Sterimol/B4: 4.41773	Sterimol/L: 17.0938

Surface and Volume Properties
Accessible surface: 509.25	Positive charged surface: 289.144	Negative charged surface: 220.106	Volume: 246.625
Hydrophobic surface: 485.888	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:

MMs00264585
ASINEX-ZINC02181785