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


ENAMINE-ZINC03260465

 MMsINC code: MMs01336442
Type: Neutral
Formula: C16H14N2S
SMILES:   S(Cc1ccc(cc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C16H14N2S/c1-12-6-8-13(9-7-12)10-19-16-14-4-2-3-5-15(14)17-11-18-16/h2-9,11H,10H2,1H3

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)=48.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -5.7089  SlogP: 4.49692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469976  Sterimol/B1: 3.61784  Sterimol/B2: 3.61811  Sterimol/B3: 3.94082
  Sterimol/B4: 5.90657  Sterimol/L: 16.3973 
 
 Surface and Volume Properties
  Accessible surface: 511.472  Positive charged surface: 301.01  Negative charged surface: 204.898  Volume: 264.375
  Hydrophobic surface: 418.681  Hydrophilic surface: 92.791
 
 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.