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


PUBCHEM-ZINC05112561

 MMsINC code: MMs03200996
Type: Neutral
Formula: C4H4O4S
SMILES:   S=C(CC(O)=O)C(O)=O
InChI:   InChI=1/C4H4O4S/c5-3(6)1-2(9)4(7)8/h1H2,(H,5,6)(H,7,8)

Download   format file 
Drug Similarity  |  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)=6.25324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.138 g/mol  logS: -1.04877  SlogP: -0.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136154  Sterimol/B1: 2.4999  Sterimol/B2: 3.57228  Sterimol/B3: 3.58995
  Sterimol/B4: 4.01998  Sterimol/L: 9.56346 
 
 Surface and Volume Properties
  Accessible surface: 291.904  Positive charged surface: 129.914  Negative charged surface: 161.99  Volume: 112.375
  Hydrophobic surface: 40.9706  Hydrophilic surface: 250.9334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03200997
PUBCHEM-ZINC05112561