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


NCID-ZINC01626914

 MMsINC code: MMs02273242
Type: Neutral
Formula: C5H8O2S
SMILES:   S(C(=O)C)CC(=O)C
InChI:   InChI=1/C5H8O2S/c1-4(6)3-8-5(2)7/h3H2,1-2H3

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)=11.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: -1.3158  SlogP: 0.8551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389618  Sterimol/B1: 2.51205  Sterimol/B2: 2.51353  Sterimol/B3: 3.1224
  Sterimol/B4: 3.63531  Sterimol/L: 11.0531 
 
 Surface and Volume Properties
  Accessible surface: 316.014  Positive charged surface: 177.09  Negative charged surface: 138.924  Volume: 125.125
  Hydrophobic surface: 203.903  Hydrophilic surface: 112.111
 
 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.