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


PUBCHEM-ZINC05861484

 MMsINC code: MMs03422093
Type: Neutral
Formula: C16H19O2PS
SMILES:   S(P(OCC)(=O)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19O2PS/c1-3-18-19(2,17)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t19-/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)=48.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -4.32363  SlogP: 4.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188539  Sterimol/B1: 2.86341  Sterimol/B2: 2.93459  Sterimol/B3: 5.21798
  Sterimol/B4: 7.61977  Sterimol/L: 15.3851 
 
 Surface and Volume Properties
  Accessible surface: 546.897  Positive charged surface: 320.235  Negative charged surface: 226.661  Volume: 297.875
  Hydrophobic surface: 455.992  Hydrophilic surface: 90.905
 
 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.