logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04966564

 MMsINC code: MMs00415311
Type: Ionized
Formula: C17H24N3O2S+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)NCCOC)cccc2
InChI:   InChI=1/C17H23N3O2S/c1-22-11-8-18-16(21)12-20-9-6-13(7-10-20)17-19-14-4-2-3-5-15(14)23-17/h2-5,13H,6-12H2,1H3,(H,18,21)/p+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=45.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -2.55249  SlogP: 0.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554154  Sterimol/B1: 2.1402  Sterimol/B2: 2.76156  Sterimol/B3: 5.14355
  Sterimol/B4: 7.04056  Sterimol/L: 19.304 
 
 Surface and Volume Properties
  Accessible surface: 620.926  Positive charged surface: 467.205  Negative charged surface: 153.721  Volume: 328.75
  Hydrophobic surface: 528.958  Hydrophilic surface: 91.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00415310
ASINEX-ZINC04966564