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


PUBCHEM-ZINC04099158

 MMsINC code: MMs03091436
Type: Ionized
Formula: C3H4O6S-2
SMILES:   S(=O)(=O)([O-])CC(O)C(=O)[O-]
InChI:   InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/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)=31.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.125 g/mol  logS: 0.26364  SlogP: -3.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189734  Sterimol/B1: 2.38634  Sterimol/B2: 3.48631  Sterimol/B3: 3.61823
  Sterimol/B4: 3.7588  Sterimol/L: 9.55708 
 
 Surface and Volume Properties
  Accessible surface: 288.168  Positive charged surface: 87.6008  Negative charged surface: 200.567  Volume: 109
  Hydrophobic surface: 50.7119  Hydrophilic surface: 237.4561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 5  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:  
   
Parent related molecule:


MMs03091435
PUBCHEM-ZINC04099158