MMsINC Database Search


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

MMsINC code: MMs00117877

Type: Neutral
Formula: C₁₄H₁₄FNOS

SMILES:

s1cccc1CC(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C14H14FNOS/c15-12-5-3-11(4-6-12)7-8-16-14(17)10-13-2-1-9-18-13/h1-6,9H,7-8,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5451 kcal/mol

Physical Properties
Molecular Weight: 263.336 g/mol	logS: -3.5235	SlogP: 2.78854	Reactive groups: 0

Topological Properties
Globularity: 0.0718677	Sterimol/B1: 2.81878	Sterimol/B2: 3.09601	Sterimol/B3: 4.08125
Sterimol/B4: 4.51232	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 506.472	Positive charged surface: 273.6	Negative charged surface: 232.872	Volume: 248.125
Hydrophobic surface: 462.026	Hydrophilic surface: 44.446

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:

Ions/Tautomers related molecules: no related molecules available.