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


KEYORGANICS-ZINC04105560

 MMsINC code: MMs02123307
Type: Neutral
Formula: C6H10O3S
SMILES:   S(CC(=O)C)CC(OC)=O
InChI:   InChI=1/C6H10O3S/c1-5(7)3-10-4-6(8)9-2/h3-4H2,1-2H3

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)=34.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: -1.3293  SlogP: 0.4816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263804  Sterimol/B1: 2.37486  Sterimol/B2: 2.3756  Sterimol/B3: 2.70677
  Sterimol/B4: 3.52345  Sterimol/L: 13.6707 
 
 Surface and Volume Properties
  Accessible surface: 361.778  Positive charged surface: 248.212  Negative charged surface: 113.566  Volume: 149.625
  Hydrophobic surface: 251.392  Hydrophilic surface: 110.386
 
 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.