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


PUBCHEM-ZINC05671445

 MMsINC code: MMs03342400
Type: Neutral
Formula: C10H7NO2S
SMILES:   s1cccc1-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H7NO2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H

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)=52.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.237 g/mol  logS: -4.22404  SlogP: 3.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.7797e-07  Sterimol/B1: 2.17766  Sterimol/B2: 2.19234  Sterimol/B3: 2.52059
  Sterimol/B4: 6.37726  Sterimol/L: 12.4305 
 
 Surface and Volume Properties
  Accessible surface: 380.349  Positive charged surface: 130.868  Negative charged surface: 249.481  Volume: 180
  Hydrophobic surface: 297.033  Hydrophilic surface: 83.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.