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


CHEMBRIDGE-ZINC04339033

 MMsINC code: MMs00768517
Type: Neutral
Formula: C13H14N4O2S
SMILES:   s1cc(nc1N\N=C/c1cccnc1)CC(OCC)=O
InChI:   InChI=1/C13H14N4O2S/c1-2-19-12(18)6-11-9-20-13(16-11)17-15-8-10-4-3-5-14-7-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)/b15-8-

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)=95.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.347 g/mol  logS: -2.14347  SlogP: 2.08967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197785  Sterimol/B1: 2.96363  Sterimol/B2: 3.11217  Sterimol/B3: 3.4038
  Sterimol/B4: 7.66896  Sterimol/L: 16.0195 
 
 Surface and Volume Properties
  Accessible surface: 546.625  Positive charged surface: 368.914  Negative charged surface: 177.712  Volume: 263.375
  Hydrophobic surface: 409.403  Hydrophilic surface: 137.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.