MMsINC Database Search


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

MMsINC code: MMs00842036

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H20N2O2S/c19-15-10-21-14-8-7-11(9-13(14)18-15)16(20)17-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7079 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.8897	SlogP: 3.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0431161	Sterimol/B1: 2.90124	Sterimol/B2: 3.2028	Sterimol/B3: 3.53675
Sterimol/B4: 5.49185	Sterimol/L: 17.0547

Surface and Volume Properties
Accessible surface: 529.511	Positive charged surface: 339.291	Negative charged surface: 190.22	Volume: 286.5
Hydrophobic surface: 386.013	Hydrophilic surface: 143.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.