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


PUBCHEM-ZINC05765197

 MMsINC code: MMs03378747
Type: Neutral
Formula: C7H8O4S
SMILES:   S(O)(=O)(=O)c1ccc(O)cc1C
InChI:   InChI=1/C7H8O4S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)

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)=24.6874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.23347  SlogP: 0.38162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585308  Sterimol/B1: 2.25899  Sterimol/B2: 2.5007  Sterimol/B3: 3.38766
  Sterimol/B4: 6.11721  Sterimol/L: 10.4132 
 
 Surface and Volume Properties
  Accessible surface: 340.427  Positive charged surface: 168.501  Negative charged surface: 171.926  Volume: 149.625
  Hydrophobic surface: 180.114  Hydrophilic surface: 160.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03378748
PUBCHEM-ZINC05765197