MMsINC Database Search


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

MMsINC code: MMs00672682

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S=C(N1CCCC1)c1c2c(n(c1)CCOc1ccccc1C)cccc2

InChI:

InChI=1/C22H24N2OS/c1-17-8-2-5-11-21(17)25-15-14-24-16-19(18-9-3-4-10-20(18)24)22(26)23-12-6-7-13-23/h2-5,8-11,16H,6-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7168 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -5.6384	SlogP: 5.06642	Reactive groups: 0

Topological Properties
Globularity: 0.115483	Sterimol/B1: 3.24481	Sterimol/B2: 5.27882	Sterimol/B3: 5.67175
Sterimol/B4: 6.01141	Sterimol/L: 16.6452

Surface and Volume Properties
Accessible surface: 665.128	Positive charged surface: 413.169	Negative charged surface: 249.896	Volume: 371.25
Hydrophobic surface: 598.566	Hydrophilic surface: 66.562

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.