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


PUBCHEM-ZINC02508204

 MMsINC code: MMs02890717
Type: Neutral
Formula: C12H10O5S
SMILES:   S(=O)(c1c(O)cccc1O)c1c(O)cccc1O
InChI:   InChI=1/C12H10O5S/c13-7-3-1-4-8(14)11(7)18(17)12-9(15)5-2-6-10(12)16/h1-6,13-16H

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)=100.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.273 g/mol  logS: -2.05111  SlogP: 1.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156355  Sterimol/B1: 2.31959  Sterimol/B2: 3.90538  Sterimol/B3: 4.58013
  Sterimol/B4: 5.00971  Sterimol/L: 11.7149 
 
 Surface and Volume Properties
  Accessible surface: 419.385  Positive charged surface: 241.482  Negative charged surface: 177.903  Volume: 220.625
  Hydrophobic surface: 266.355  Hydrophilic surface: 153.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.