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


PUBCHEM-ZINC05963844

 MMsINC code: MMs03464189
Type: Neutral
Formula: C6H12O5S2
SMILES:   S1(=O)(=O)C(S(=O)(=O)CC1CO)(C)C
InChI:   InChI=1/C6H12O5S2/c1-6(2)12(8,9)4-5(3-7)13(6,10)11/h5,7H,3-4H2,1-2H3/t5-/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)=-9.09929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.289 g/mol  logS: -0.46956  SlogP: -1.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249706  Sterimol/B1: 2.4696  Sterimol/B2: 4.1194  Sterimol/B3: 4.32286
  Sterimol/B4: 4.74163  Sterimol/L: 10.6377 
 
 Surface and Volume Properties
  Accessible surface: 360.704  Positive charged surface: 200.953  Negative charged surface: 159.752  Volume: 175.375
  Hydrophobic surface: 169.788  Hydrophilic surface: 190.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.