MMsINC Database Search


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

MMsINC code: MMs00128954

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cccc1/C(=N/c1ccc(cc1)C)/N1CCOCC1

InChI:

InChI=1/C16H18N2OS/c1-13-4-6-14(7-5-13)17-16(15-3-2-12-20-15)18-8-10-19-11-9-18/h2-7,12H,8-11H2,1H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1769 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.91572	SlogP: 3.46702	Reactive groups: 0

Topological Properties
Globularity: 0.12698	Sterimol/B1: 3.37813	Sterimol/B2: 4.01069	Sterimol/B3: 4.37549
Sterimol/B4: 5.52295	Sterimol/L: 14.8769

Surface and Volume Properties
Accessible surface: 503.174	Positive charged surface: 326.692	Negative charged surface: 176.482	Volume: 281.25
Hydrophobic surface: 474.981	Hydrophilic surface: 28.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.