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


NCID-ZINC04897159

 MMsINC code: MMs02414183
Type: Neutral
Formula: C12H8N2O5S
SMILES:   S(=O)(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O5S/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h1-8H

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)=98.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.271 g/mol  logS: -5.07937  SlogP: 2.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142611  Sterimol/B1: 2.70947  Sterimol/B2: 3.43877  Sterimol/B3: 4.74928
  Sterimol/B4: 4.7828  Sterimol/L: 13.9767 
 
 Surface and Volume Properties
  Accessible surface: 463.96  Positive charged surface: 171.407  Negative charged surface: 292.553  Volume: 231.25
  Hydrophobic surface: 253.497  Hydrophilic surface: 210.463
 
 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.