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


ENAMINE-ZINC03348992

 MMsINC code: MMs01388303
Type: Neutral
Formula: C6H6N2S
SMILES:   s1c(cnc1CC#N)C
InChI:   InChI=1/C6H6N2S/c1-5-4-8-6(9-5)2-3-7/h4H,2H2,1H3

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)=13.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.194 g/mol  logS: -0.81212  SlogP: 1.51757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908905  Sterimol/B1: 2.74621  Sterimol/B2: 2.94083  Sterimol/B3: 3.66183
  Sterimol/B4: 3.93973  Sterimol/L: 10.4522 
 
 Surface and Volume Properties
  Accessible surface: 320.286  Positive charged surface: 187.925  Negative charged surface: 132.361  Volume: 131.625
  Hydrophobic surface: 216.029  Hydrophilic surface: 104.257
 
 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.