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


KEYORGANICS-ZINC01383076

 MMsINC code: MMs02094451
Type: Neutral
Formula: C13H10N2S
SMILES:   S(c1ccc(N)cc1C#N)c1ccccc1
InChI:   InChI=1/C13H10N2S/c14-9-10-8-11(15)6-7-13(10)16-12-4-2-1-3-5-12/h1-8H,15H2

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)=52.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.303 g/mol  logS: -4.30195  SlogP: 3.29168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100011  Sterimol/B1: 3.33349  Sterimol/B2: 3.60606  Sterimol/B3: 3.72237
  Sterimol/B4: 6.56711  Sterimol/L: 12.7238 
 
 Surface and Volume Properties
  Accessible surface: 439.922  Positive charged surface: 238.224  Negative charged surface: 201.698  Volume: 220.25
  Hydrophobic surface: 279.344  Hydrophilic surface: 160.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.