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


CHEMBRIDGE-ZINC04953402

 MMsINC code: MMs00814300
Type: Neutral
Formula: C16H12N4S
SMILES:   s1c2c(nc1/C(=N/Nc1ccc(cc1)C)/C#N)cccc2
InChI:   InChI=1/C16H12N4S/c1-11-6-8-12(9-7-11)19-20-14(10-17)16-18-13-4-2-3-5-15(13)21-16/h2-9,19H,1H3/b20-14+

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)=87.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.366 g/mol  logS: -4.67393  SlogP: 3.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00219824  Sterimol/B1: 2.19377  Sterimol/B2: 2.51231  Sterimol/B3: 3.04138
  Sterimol/B4: 7.32212  Sterimol/L: 17.8802 
 
 Surface and Volume Properties
  Accessible surface: 547.132  Positive charged surface: 273.284  Negative charged surface: 273.848  Volume: 277.625
  Hydrophobic surface: 428.889  Hydrophilic surface: 118.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.