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


ENAMINE-ZINC03592072

 MMsINC code: MMs01519000
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1c(cccc1C)C(C)C
InChI:   InChI=1/C21H26N2O4S/c1-15(2)19-9-4-6-16(3)20(19)22-21(24)17-7-5-8-18(14-17)28(25,26)23-10-12-27-13-11-23/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)

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)=106.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.91129  SlogP: 3.39162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780634  Sterimol/B1: 2.61929  Sterimol/B2: 2.78636  Sterimol/B3: 5.59701
  Sterimol/B4: 7.20058  Sterimol/L: 17.3565 
 
 Surface and Volume Properties
  Accessible surface: 665.631  Positive charged surface: 422.082  Negative charged surface: 243.549  Volume: 383.25
  Hydrophobic surface: 535.27  Hydrophilic surface: 130.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.