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


ENAMINE-ZINC03204709

 MMsINC code: MMs01305467
Type: Neutral
Formula: C6H15O2PS
SMILES:   S(P(OCC)(=O)C)CCC
InChI:   InChI=1/C6H15O2PS/c1-4-6-10-9(3,7)8-5-2/h4-6H2,1-3H3/t9-/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)=-5.55759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.224 g/mol  logS: -1.31681  SlogP: 1.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771995  Sterimol/B1: 2.45  Sterimol/B2: 3.00632  Sterimol/B3: 4.14927
  Sterimol/B4: 4.3696  Sterimol/L: 13.2119 
 
 Surface and Volume Properties
  Accessible surface: 399.669  Positive charged surface: 259.668  Negative charged surface: 140.002  Volume: 177.875
  Hydrophobic surface: 263.253  Hydrophilic surface: 136.416
 
 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.