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


ENAMINE-ZINC06654601

 MMsINC code: MMs01694455
Type: Neutral
Formula: C22H25NO4S
SMILES:   S(CC(=O)N(C)C)c1ccccc1C(OCC(=O)c1cc(C)c(cc1C)C)=O
InChI:   InChI=1/C22H25NO4S/c1-14-10-16(3)18(11-15(14)2)19(24)12-27-22(26)17-8-6-7-9-20(17)28-13-21(25)23(4)5/h6-11H,12-13H2,1-5H3

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)=135.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -6.3756  SlogP: 3.83186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00725348  Sterimol/B1: 2.53841  Sterimol/B2: 2.57135  Sterimol/B3: 3.62279
  Sterimol/B4: 8.58645  Sterimol/L: 20.5713 
 
 Surface and Volume Properties
  Accessible surface: 702.489  Positive charged surface: 462.49  Negative charged surface: 239.999  Volume: 386.625
  Hydrophobic surface: 591.647  Hydrophilic surface: 110.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.