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


KEYORGANICS-ZINC04053623

 MMsINC code: MMs02119943
Type: Neutral
Formula: C11H8N6O2S
SMILES:   s1c2ncnc(N)c2nc1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H8N6O2S/c12-9-8-10(14-5-13-9)20-11(16-8)15-6-1-3-7(4-2-6)17(18)19/h1-5H,(H,15,16)(H2,12,13,14)

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)=77.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.291 g/mol  logS: -4.78178  SlogP: 2.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192753  Sterimol/B1: 2.18164  Sterimol/B2: 2.47512  Sterimol/B3: 3.18373
  Sterimol/B4: 5.76271  Sterimol/L: 15.421 
 
 Surface and Volume Properties
  Accessible surface: 469.779  Positive charged surface: 249.564  Negative charged surface: 220.215  Volume: 233.5
  Hydrophobic surface: 186.542  Hydrophilic surface: 283.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.