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


APOLLO-ZINC04284911

 MMsINC code: MMs00058274
Type: Neutral
Formula: C17H15F3N2O5S
SMILES:   s1c2ncccc2c(N\C=C(/C(=O)C(F)(F)F)\C(OCC)=O)c1C(OCC)=O
InChI:   InChI=1/C17H15F3N2O5S/c1-3-26-15(24)10(13(23)17(18,19)20)8-22-11-9-6-5-7-21-14(9)28-12(11)16(25)27-4-2/h5-8,22H,3-4H2,1-2H3/b10-8+

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)=94.5598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.376 g/mol  logS: -5.48187  SlogP: 3.8832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614206  Sterimol/B1: 2.57495  Sterimol/B2: 2.89887  Sterimol/B3: 4.92217
  Sterimol/B4: 11.2154  Sterimol/L: 16.5025 
 
 Surface and Volume Properties
  Accessible surface: 638.927  Positive charged surface: 346.93  Negative charged surface: 288.251  Volume: 335.625
  Hydrophobic surface: 393.741  Hydrophilic surface: 245.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.