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


NCID-ZINC04809420

 MMsINC code: MMs02409390
Type: Neutral
Formula: C11H13N7O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(NC(N)=N)=N)cc1
InChI:   InChI=1/C11H13N7O2S2/c12-9(13)17-10(14)16-7-1-3-8(4-2-7)22(19,20)18-11-15-5-6-21-11/h1-6H,(H,15,18)(H6,12,13,14,16,17)

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)=7.48015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.404 g/mol  logS: -3.29744  SlogP: 0.77364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466458  Sterimol/B1: 2.46922  Sterimol/B2: 4.21666  Sterimol/B3: 4.37237
  Sterimol/B4: 5.47248  Sterimol/L: 16.4466 
 
 Surface and Volume Properties
  Accessible surface: 529.998  Positive charged surface: 315.272  Negative charged surface: 214.726  Volume: 272.375
  Hydrophobic surface: 221.938  Hydrophilic surface: 308.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02409391
NCID-ZINC04809420