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


CHEMBLOCK-ZINC00036901

 MMsINC code: MMs00487745
Type: Neutral
Formula: C12H14O6S
SMILES:   s1c(c2OCCOc2c1C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H14O6S/c1-3-15-11(13)9-7-8(18-6-5-17-7)10(19-9)12(14)16-4-2/h3-6H2,1-2H3

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)=43.9961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.304 g/mol  logS: -3.01195  SlogP: 1.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263904  Sterimol/B1: 1.96981  Sterimol/B2: 2.90748  Sterimol/B3: 2.96106
  Sterimol/B4: 9.21528  Sterimol/L: 14.8987 
 
 Surface and Volume Properties
  Accessible surface: 523.298  Positive charged surface: 367.731  Negative charged surface: 155.567  Volume: 247.875
  Hydrophobic surface: 391.426  Hydrophilic surface: 131.872
 
 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.