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


ENAMINE-ZINC06510631

 MMsINC code: MMs01667160
Type: Neutral
Formula: C19H14N4O2S2
SMILES:   s1ccnc1NC(=O)c1ccccc1SCC(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C19H14N4O2S2/c20-11-13-4-3-5-14(10-13)22-17(24)12-27-16-7-2-1-6-15(16)18(25)23-19-21-8-9-26-19/h1-10H,12H2,(H,22,24)(H,21,23,25)

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)=113.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -6.195  SlogP: 3.99788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155639  Sterimol/B1: 2.90095  Sterimol/B2: 3.16077  Sterimol/B3: 3.38772
  Sterimol/B4: 10.4271  Sterimol/L: 18.1796 
 
 Surface and Volume Properties
  Accessible surface: 648.755  Positive charged surface: 348.842  Negative charged surface: 299.913  Volume: 348.75
  Hydrophobic surface: 445.085  Hydrophilic surface: 203.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.