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


NCID-ZINC01861277

 MMsINC code: MMs02373773
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CCOCN1C(Cc2ccccc2)=C(CC)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O3S/c1-2-19-20(15-17-9-5-3-6-10-17)24(22(26)23-21(19)25)16-27-13-14-28-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,23,25,26)

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)=73.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.63128  SlogP: 4.21137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133336  Sterimol/B1: 2.33583  Sterimol/B2: 2.68608  Sterimol/B3: 7.09386
  Sterimol/B4: 9.09192  Sterimol/L: 18.362 
 
 Surface and Volume Properties
  Accessible surface: 660.423  Positive charged surface: 369.606  Negative charged surface: 290.817  Volume: 377.5
  Hydrophobic surface: 482.969  Hydrophilic surface: 177.454
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.