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


ACROSORGANICS-ZINC01604628

 MMsINC code: MMs00009826
Type: Neutral
Formula: C3H6O2S
SMILES:   S(=O)(=O)(C=C)C
InChI:   InChI=1/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3

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)=16.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: 0.03531  SlogP: 0.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223784  Sterimol/B1: 2.52837  Sterimol/B2: 2.70359  Sterimol/B3: 3.86017
  Sterimol/B4: 4.16644  Sterimol/L: 8.53157 
 
 Surface and Volume Properties
  Accessible surface: 256.211  Positive charged surface: 119.443  Negative charged surface: 136.768  Volume: 91.875
  Hydrophobic surface: 149.076  Hydrophilic surface: 107.135
 
 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.