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


PUBCHEM-ZINC05955562

 MMsINC code: MMs03459180
Type: Neutral
Formula: C10H15O5PS
SMILES:   S(=O)(=O)(C)c1ccc(OP(OC)(=O)CC)cc1
InChI:   InChI=1/C10H15O5PS/c1-4-16(11,14-2)15-9-5-7-10(8-6-9)17(3,12)13/h5-8H,4H2,1-3H3/t16-/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)=39.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.265 g/mol  logS: -1.78136  SlogP: 1.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657284  Sterimol/B1: 2.54183  Sterimol/B2: 2.58765  Sterimol/B3: 3.87715
  Sterimol/B4: 6.58902  Sterimol/L: 14.401 
 
 Surface and Volume Properties
  Accessible surface: 476.854  Positive charged surface: 282.811  Negative charged surface: 194.043  Volume: 239.125
  Hydrophobic surface: 356.469  Hydrophilic surface: 120.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.