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


ACROSORGANICS-ZINC05997101

 MMsINC code: MMs00018796
Type: Neutral
Formula: C4H8O3S
SMILES:   S(=O)(CC(OC)=O)C
InChI:   InChI=1/C4H8O3S/c1-7-4(5)3-8(2)6/h3H2,1-2H3/t8-/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)=17.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.171 g/mol  logS: -0.25936  SlogP: -0.4621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479384  Sterimol/B1: 2.52973  Sterimol/B2: 2.61033  Sterimol/B3: 2.79329
  Sterimol/B4: 3.67563  Sterimol/L: 11.1423 
 
 Surface and Volume Properties
  Accessible surface: 310.634  Positive charged surface: 221.865  Negative charged surface: 88.7683  Volume: 118.5
  Hydrophobic surface: 234.755  Hydrophilic surface: 75.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.