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


PUBCHEM-ZINC05377720

 MMsINC code: MMs03250944
Type: Neutral
Formula: C7H10O4S2-2
SMILES:   S(CC(=O)[O-])(=[CH]S(CC(=O)[O-])=[CH2])C
InChI:   InChI=1/C7H12O4S2/c1-12(3-6(8)9)5-13(2)4-7(10)11/h5H,1,3-4H2,2H3,(H,8,9)(H,10,11)/p-2/t12-,13+/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)=-23.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: -1.66993  SlogP: -2.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168162  Sterimol/B1: 1.85  Sterimol/B2: 3.50696  Sterimol/B3: 3.72423
  Sterimol/B4: 5.51235  Sterimol/L: 12.8418 
 
 Surface and Volume Properties
  Accessible surface: 403.745  Positive charged surface: 181.791  Negative charged surface: 221.953  Volume: 189.625
  Hydrophobic surface: 201.304  Hydrophilic surface: 202.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 2
  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.