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


CHEMBLOCK-ZINC01440460

 MMsINC code: MMs00526436
Type: Neutral
Formula: C12H12O8S
SMILES:   s1c(C(OC)=O)c(OC(=O)C)c(OC(=O)C)c1C(OC)=O
InChI:   InChI=1/C12H12O8S/c1-5(13)19-7-8(20-6(2)14)10(12(16)18-4)21-9(7)11(15)17-3/h1-4H3

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)=55.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.286 g/mol  logS: -2.81497  SlogP: 1.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828  Sterimol/B1: 2.2932  Sterimol/B2: 2.82262  Sterimol/B3: 4.704
  Sterimol/B4: 8.45654  Sterimol/L: 13.1425 
 
 Surface and Volume Properties
  Accessible surface: 536.593  Positive charged surface: 336.931  Negative charged surface: 199.662  Volume: 257.625
  Hydrophobic surface: 407.39  Hydrophilic surface: 129.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.