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


ENAMINE-ZINC03456763

 MMsINC code: MMs01454495
Type: Neutral
Formula: C18H14N6OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1-n1nnnc1)-c1ccc(cc1)C
InChI:   InChI=1/C18H14N6OS/c1-12-6-8-13(9-7-12)15-10-26-18(20-15)21-17(25)14-4-2-3-5-16(14)24-11-19-22-23-24/h2-11H,1H3,(H,20,21,25)

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)=98.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.417 g/mol  logS: -5.36379  SlogP: 3.34652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310325  Sterimol/B1: 2.4526  Sterimol/B2: 4.349  Sterimol/B3: 4.39062
  Sterimol/B4: 5.90874  Sterimol/L: 18.1115 
 
 Surface and Volume Properties
  Accessible surface: 599.533  Positive charged surface: 295.03  Negative charged surface: 271.905  Volume: 324.125
  Hydrophobic surface: 513.906  Hydrophilic surface: 85.627
 
 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.