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


ENAMINE-ZINC03569300

 MMsINC code: MMs01513051
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(OCC(=O)NCc1ccc(F)cc1)=O
InChI:   InChI=1/C23H21FN2O5S/c1-16-4-2-6-20(12-16)26-32(29,30)21-7-3-5-18(13-21)23(28)31-15-22(27)25-14-17-8-10-19(24)11-9-17/h2-13,26H,14-15H2,1H3,(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)=71.9695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -6.13782  SlogP: 3.67452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595035  Sterimol/B1: 2.12668  Sterimol/B2: 2.37622  Sterimol/B3: 6.00988
  Sterimol/B4: 8.93175  Sterimol/L: 19.8955 
 
 Surface and Volume Properties
  Accessible surface: 745.633  Positive charged surface: 406.702  Negative charged surface: 338.931  Volume: 405.5
  Hydrophobic surface: 573.803  Hydrophilic surface: 171.83
 
 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.