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


PUBCHEM-ZINC03639214

 MMsINC code: MMs03030741
Type: Neutral
Formula: C7H4N2O2S
SMILES:   S(C#N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C7H4N2O2S/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H

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)=59.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -3.62984  SlogP: 2.16798  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.88321e-07  Sterimol/B1: 2.18345  Sterimol/B2: 2.18655  Sterimol/B3: 2.7454
  Sterimol/B4: 6.4922  Sterimol/L: 10.5128 
 
 Surface and Volume Properties
  Accessible surface: 331.26  Positive charged surface: 116.245  Negative charged surface: 215.015  Volume: 149.375
  Hydrophobic surface: 182.574  Hydrophilic surface: 148.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.