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


ENAMINE-ZINC06851487

 MMsINC code: MMs01706379
Type: Neutral
Formula: C20H19FN2O4S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1cc(F)c(OC)cc1)C)C)cccc2
InChI:   InChI=1/C20H19FN2O4S/c1-12(19-22-15-6-4-5-7-17(15)28-19)23(2)18(24)11-27-20(25)13-8-9-16(26-3)14(21)10-13/h4-10,12H,11H2,1-3H3/t12-/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)=109.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.446 g/mol  logS: -4.79059  SlogP: 3.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592034  Sterimol/B1: 2.17191  Sterimol/B2: 2.33787  Sterimol/B3: 5.64562
  Sterimol/B4: 8.10502  Sterimol/L: 20.5912 
 
 Surface and Volume Properties
  Accessible surface: 673.048  Positive charged surface: 404.528  Negative charged surface: 268.52  Volume: 359.125
  Hydrophobic surface: 552.031  Hydrophilic surface: 121.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.