MMsINC Database Search


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

MMsINC code: MMs01207795

Type: Neutral
Formula: C₁₈H₁₅FN₂OS

SMILES:

s1cccc1C1N(CCn2c1ccc2)C(=O)c1cc(F)ccc1

InChI:

InChI=1/C18H15FN2OS/c19-14-5-1-4-13(12-14)18(22)21-10-9-20-8-2-6-15(20)17(21)16-7-3-11-23-16/h1-8,11-12,17H,9-10H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.969 kcal/mol

Physical Properties
Molecular Weight: 326.395 g/mol	logS: -3.70146	SlogP: 4.296	Reactive groups: 0

Topological Properties
Globularity: 0.0927567	Sterimol/B1: 3.41723	Sterimol/B2: 3.83856	Sterimol/B3: 4.66996
Sterimol/B4: 6.79705	Sterimol/L: 13.6701

Surface and Volume Properties
Accessible surface: 520.464	Positive charged surface: 280.248	Negative charged surface: 240.216	Volume: 294.25
Hydrophobic surface: 486.944	Hydrophilic surface: 33.52

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