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


PUBCHEM-ZINC02088382

MMsINC code: MMs02871598

Type: Neutral
Formula: C23H23NO4S
SMILES:   s1cc(-c2ccccc2)c(C(OC(C)C)=O)c1NC(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H23NO4S/c1-4-27-18-12-8-11-17(13-18)21(25)24-22-20(23(26)28-15(2)3)19(14-29-22)16-9-6-5-7-10-16/h5-15H,4H2,1-3H3,(H,24,25)

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)=102.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -7.16  SlogP: 5.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208454  Sterimol/B1: 3.02167  Sterimol/B2: 3.70966  Sterimol/B3: 4.64109
  Sterimol/B4: 7.08  Sterimol/L: 20.9875 
 
 Surface and Volume Properties
  Accessible surface: 682.991  Positive charged surface: 380.779  Negative charged surface: 302.212  Volume: 392.75
  Hydrophobic surface: 556.971  Hydrophilic surface: 126.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.