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


PUBCHEM-ZINC05862016

 MMsINC code: MMs03422272
Type: Neutral
Formula: C10H15O2PS
SMILES:   S(P(OCC)(=O)c1ccccc1)CC
InChI:   InChI=1/C10H15O2PS/c1-3-12-13(11,14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t13-/m0/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)=16.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.268 g/mol  logS: -2.9389  SlogP: 2.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172149  Sterimol/B1: 2.28381  Sterimol/B2: 3.33211  Sterimol/B3: 4.21716
  Sterimol/B4: 7.99996  Sterimol/L: 12.736 
 
 Surface and Volume Properties
  Accessible surface: 445.599  Positive charged surface: 263.826  Negative charged surface: 181.772  Volume: 219.5
  Hydrophobic surface: 343.715  Hydrophilic surface: 101.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.