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


PUBCHEM-ZINC02165034

 MMsINC code: MMs02878587
Type: Ionized
Formula: C7H7O4S-
SMILES:   S(=O)(=O)([O-])C(O)c1ccccc1
InChI:   InChI=1/C7H8O4S/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11)/p-1/t7-/m1/s1

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)=61.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -1.1287  SlogP: 0.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121942  Sterimol/B1: 3.06919  Sterimol/B2: 3.62088  Sterimol/B3: 3.66522
  Sterimol/B4: 3.77431  Sterimol/L: 10.878 
 
 Surface and Volume Properties
  Accessible surface: 339.582  Positive charged surface: 139.012  Negative charged surface: 200.569  Volume: 150.75
  Hydrophobic surface: 195.87  Hydrophilic surface: 143.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02878586
PUBCHEM-ZINC02165034