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


PUBCHEM-ZINC06020910

 MMsINC code: MMs03496082
Type: Neutral
Formula: C5H10OS
SMILES:   S(CC(C=O)C)C
InChI:   InChI=1/C5H10OS/c1-5(3-6)4-7-2/h3,5H,4H2,1-2H3/t5-/m1/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)=12.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.69866  SlogP: 1.1844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116845  Sterimol/B1: 2.19621  Sterimol/B2: 2.58136  Sterimol/B3: 3.07894
  Sterimol/B4: 4.77944  Sterimol/L: 9.93587 
 
 Surface and Volume Properties
  Accessible surface: 304.597  Positive charged surface: 187.668  Negative charged surface: 116.928  Volume: 122.875
  Hydrophobic surface: 196.38  Hydrophilic surface: 108.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.