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


ENAMINE-ZINC06384492

 MMsINC code: MMs01662751
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C21H24N2O5S/c24-20(23-18-10-4-5-11-18)15-28-21(25)17-9-6-12-19(13-17)29(26,27)22-14-16-7-2-1-3-8-16/h1-3,6-9,12-13,18,22H,4-5,10-11,14-15H2,(H,23,24)

Download   format file 
Drug Similarity  |  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)=46.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.50098  SlogP: 2.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04074  Sterimol/B1: 2.1085  Sterimol/B2: 3.46238  Sterimol/B3: 4.93704
  Sterimol/B4: 8.11336  Sterimol/L: 21.2686 
 
 Surface and Volume Properties
  Accessible surface: 732.263  Positive charged surface: 434.518  Negative charged surface: 297.745  Volume: 385
  Hydrophobic surface: 564.445  Hydrophilic surface: 167.818
 
 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.