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


PUBCHEM-ZINC01051078

 MMsINC code: MMs02761250
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C22H28N2O4S/c1-17-15-20(10-11-21(17)28-2)29(26,27)24-14-6-9-19(16-24)22(25)23-13-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,23,25)/t19-/m0/s1

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)=61.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -3.82009  SlogP: 2.76319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463205  Sterimol/B1: 1.969  Sterimol/B2: 3.94743  Sterimol/B3: 4.6406
  Sterimol/B4: 8.99218  Sterimol/L: 21.4873 
 
 Surface and Volume Properties
  Accessible surface: 719.907  Positive charged surface: 475.933  Negative charged surface: 243.974  Volume: 400.625
  Hydrophobic surface: 624.504  Hydrophilic surface: 95.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.