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


ENAMINE-ZINC03474062

 MMsINC code: MMs01462600
Type: Neutral
Formula: C20H20F4N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(F)cc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C20H20F4N2O3S/c21-16-7-5-14(6-8-16)13-25-19(27)15-9-11-26(12-10-15)30(28,29)18-4-2-1-3-17(18)20(22,23)24/h1-8,15H,9-13H2,(H,25,27)

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)=53.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.449 g/mol  logS: -4.8993  SlogP: 4.1395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783229  Sterimol/B1: 2.46923  Sterimol/B2: 3.42763  Sterimol/B3: 4.87395
  Sterimol/B4: 7.62649  Sterimol/L: 18.8712 
 
 Surface and Volume Properties
  Accessible surface: 636.699  Positive charged surface: 323.848  Negative charged surface: 312.851  Volume: 367.875
  Hydrophobic surface: 470.681  Hydrophilic surface: 166.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.