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


ENAMINE-ZINC03503208

 MMsINC code: MMs01477829
Type: Neutral
Formula: C19H14F2N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)Nc1c(F)cccc1F)=O
InChI:   InChI=1/C19H14F2N2O5S2/c20-13-6-3-7-14(21)18(13)22-16(24)11-28-19(25)12-5-1-2-8-15(12)23-30(26,27)17-9-4-10-29-17/h1-10,23H,11H2,(H,22,24)

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)=110.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.458 g/mol  logS: -5.97985  SlogP: 3.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731386  Sterimol/B1: 2.25709  Sterimol/B2: 3.88861  Sterimol/B3: 5.39106
  Sterimol/B4: 8.64703  Sterimol/L: 17.9354 
 
 Surface and Volume Properties
  Accessible surface: 652.988  Positive charged surface: 311.714  Negative charged surface: 341.274  Volume: 359.25
  Hydrophobic surface: 514.747  Hydrophilic surface: 138.241
 
 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.