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


ENAMINE-ZINC03348288

 MMsINC code: MMs01387785
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(CCc2ccccc2)C)c(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-17-8-11-20(29(26,27)24-12-14-28-15-13-24)16-21(17)22(25)23-18(2)9-10-19-6-4-3-5-7-19/h3-8,11,16,18H,9-10,12-15H2,1-2H3,(H,23,25)/t18-/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)=85.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.56832  SlogP: 2.76699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884732  Sterimol/B1: 2.27152  Sterimol/B2: 2.29763  Sterimol/B3: 5.63958
  Sterimol/B4: 10.6666  Sterimol/L: 15.8023 
 
 Surface and Volume Properties
  Accessible surface: 690.159  Positive charged surface: 440.88  Negative charged surface: 249.28  Volume: 398
  Hydrophobic surface: 582.873  Hydrophilic surface: 107.286
 
 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.