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


NCID-ZINC01669973

 MMsINC code: MMs02306074
Type: Neutral
Formula: C9H12N7S2+
SMILES:   S(\C=C(\NNC(=S)N)/C)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C9H11N7S2/c1-5(15-16-9(10)17)2-18-8-6-7(12-3-11-6)13-4-14-8/h2-4,15H,1H3,(H3,10,16,17)(H,11,12,13,14)/p+1/b5-2-

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)=7.62674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.376 g/mol  logS: -3.79626  SlogP: 0.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320497  Sterimol/B1: 2.51938  Sterimol/B2: 2.89267  Sterimol/B3: 3.30183
  Sterimol/B4: 6.38378  Sterimol/L: 16.2488 
 
 Surface and Volume Properties
  Accessible surface: 504.212  Positive charged surface: 323.644  Negative charged surface: 180.568  Volume: 245.625
  Hydrophobic surface: 136.897  Hydrophilic surface: 367.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02306075
NCID-ZINC01669973