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


ENAMINE-ZINC06607864

 MMsINC code: MMs01685526
Type: Neutral
Formula: C18H14N6OS
SMILES:   s1cc(nc1C)-c1cc(NC(=O)c2ccccc2-n2nnnc2)ccc1
InChI:   InChI=1/C18H14N6OS/c1-12-20-16(10-26-12)13-5-4-6-14(9-13)21-18(25)15-7-2-3-8-17(15)24-11-19-22-23-24/h2-11H,1H3,(H,21,25)

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)=108.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.417 g/mol  logS: -4.28042  SlogP: 3.34652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228755  Sterimol/B1: 2.02178  Sterimol/B2: 2.46172  Sterimol/B3: 3.19741
  Sterimol/B4: 9.5755  Sterimol/L: 16.0331 
 
 Surface and Volume Properties
  Accessible surface: 569.608  Positive charged surface: 283.55  Negative charged surface: 270.017  Volume: 323
  Hydrophobic surface: 501.69  Hydrophilic surface: 67.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.