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


ENAMINE-ZINC05173992

 MMsINC code: MMs01595066
Type: Neutral
Formula: C14H23N2O3PS
SMILES:   S=C(Nc1ccccc1)NC(P(OCC)(OCC)=O)(C)C
InChI:   InChI=1/C14H23N2O3PS/c1-5-18-20(17,19-6-2)14(3,4)16-13(21)15-12-10-8-7-9-11-12/h7-11H,5-6H2,1-4H3,(H2,15,16,21)

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)=133.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.389 g/mol  logS: -4.03047  SlogP: 2.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778392  Sterimol/B1: 2.42271  Sterimol/B2: 3.76392  Sterimol/B3: 3.84049
  Sterimol/B4: 7.64888  Sterimol/L: 17.2882 
 
 Surface and Volume Properties
  Accessible surface: 587.461  Positive charged surface: 373.599  Negative charged surface: 213.862  Volume: 312.25
  Hydrophobic surface: 420.518  Hydrophilic surface: 166.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.