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


PUBCHEM-ZINC01850433

 MMsINC code: MMs02825543
Type: Neutral
Formula: C5H10OS
SMILES:   S(CCCC=O)C
InChI:   InChI=1/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3

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)=7.88078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.69866  SlogP: 1.3285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680601  Sterimol/B1: 2.59283  Sterimol/B2: 2.70412  Sterimol/B3: 2.88829
  Sterimol/B4: 3.15537  Sterimol/L: 11.5624 
 
 Surface and Volume Properties
  Accessible surface: 310.189  Positive charged surface: 198.955  Negative charged surface: 111.235  Volume: 124.125
  Hydrophobic surface: 209.54  Hydrophilic surface: 100.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.