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


PUBCHEM-ZINC05569689

 MMsINC code: MMs03309711
Type: Neutral
Formula: C9H10N4O2S2
SMILES:   S(\C(=N/N)\C(=S)N)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N4O2S2/c10-8(16)9(12-11)17-5-6-1-3-7(4-2-6)13(14)15/h1-4H,5,11H2,(H2,10,16)/b12-9+

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)=105.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.337 g/mol  logS: -5.0405  SlogP: 1.6527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074546  Sterimol/B1: 2.37948  Sterimol/B2: 3.6386  Sterimol/B3: 4.40235
  Sterimol/B4: 4.68767  Sterimol/L: 14.6329 
 
 Surface and Volume Properties
  Accessible surface: 479.495  Positive charged surface: 212.172  Negative charged surface: 267.323  Volume: 225.75
  Hydrophobic surface: 163.085  Hydrophilic surface: 316.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.