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


PUBCHEM-ZINC01433321

 MMsINC code: MMs02805211
Type: Neutral
Formula: C14H8N2S
SMILES:   s1c2c(nc1-c1ccc(cc1)C#N)cccc2
InChI:   InChI=1/C14H8N2S/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-8H

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)=53.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.298 g/mol  logS: -5.10658  SlogP: 3.83498  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.75623e-07  Sterimol/B1: 2.18243  Sterimol/B2: 2.18757  Sterimol/B3: 3.005
  Sterimol/B4: 4.88392  Sterimol/L: 16.018 
 
 Surface and Volume Properties
  Accessible surface: 451.719  Positive charged surface: 216.156  Negative charged surface: 235.563  Volume: 224
  Hydrophobic surface: 346.521  Hydrophilic surface: 105.198
 
 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.