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


PUBCHEM-ZINC06092909

 MMsINC code: MMs03539090
Type: Ionized
Formula: C7H6NO6S-
SMILES:   S(OCc1ccc([N+](=O)[O-])cc1)(=O)(=O)[O-]
InChI:   InChI=1/C7H7NO6S/c9-8(10)7-3-1-6(2-4-7)5-14-15(11,12)13/h1-4H,5H2,(H,11,12,13)/p-1

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)=18.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: -2.4953  SlogP: 0.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559743  Sterimol/B1: 2.43857  Sterimol/B2: 2.44477  Sterimol/B3: 4.12823
  Sterimol/B4: 4.86757  Sterimol/L: 12.4971 
 
 Surface and Volume Properties
  Accessible surface: 387.482  Positive charged surface: 118.289  Negative charged surface: 269.193  Volume: 168.875
  Hydrophobic surface: 166.968  Hydrophilic surface: 220.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:  
   
Parent related molecule:


MMs03539089
PUBCHEM-ZINC06092909