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


ASINEX-ZINC00884877

 MMsINC code: MMs00207599
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)CCC)ccc1)cccc2
InChI:   InChI=1/C17H16N2OS/c1-2-6-16(20)18-13-8-5-7-12(11-13)17-19-14-9-3-4-10-15(14)21-17/h3-5,7-11H,2,6H2,1H3,(H,18,20)

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)=61.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.68209  SlogP: 4.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124219  Sterimol/B1: 2.67687  Sterimol/B2: 2.86248  Sterimol/B3: 2.90005
  Sterimol/B4: 8.54338  Sterimol/L: 17.2076 
 
 Surface and Volume Properties
  Accessible surface: 557.945  Positive charged surface: 333.038  Negative charged surface: 224.907  Volume: 286.875
  Hydrophobic surface: 465.961  Hydrophilic surface: 91.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.