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


NCID-ZINC01688660

 MMsINC code: MMs02321273
Type: Neutral
Formula: C7H4N2O2S
SMILES:   s1c2c(nc1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C7H4N2O2S/c10-9(11)6-3-1-2-5-7(6)12-4-8-5/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)=38.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -2.86022  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18887e-07  Sterimol/B1: 2.18294  Sterimol/B2: 2.18706  Sterimol/B3: 2.53218
  Sterimol/B4: 6.54223  Sterimol/L: 10.1097 
 
 Surface and Volume Properties
  Accessible surface: 324.427  Positive charged surface: 143.932  Negative charged surface: 180.495  Volume: 141.625
  Hydrophobic surface: 192.114  Hydrophilic surface: 132.313
 
 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.