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


PUBCHEM-ZINC00933334

 MMsINC code: MMs02743666
Type: Neutral
Formula: C22H27FN2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)C1CC1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H27FN2O4S2/c23-22-9-5-4-6-17(22)16-25(19-10-11-19)31(28,29)21-14-12-20(13-15-21)30(26,27)24-18-7-2-1-3-8-18/h4-6,9,12-15,18-19,24H,1-3,7-8,10-11,16H2

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)=51.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.598 g/mol  logS: -5.22282  SlogP: 4.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660438  Sterimol/B1: 2.25946  Sterimol/B2: 3.58639  Sterimol/B3: 5.11783
  Sterimol/B4: 7.59915  Sterimol/L: 19.0747 
 
 Surface and Volume Properties
  Accessible surface: 697.798  Positive charged surface: 395.03  Negative charged surface: 302.768  Volume: 413.75
  Hydrophobic surface: 536.473  Hydrophilic surface: 161.325
 
 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.