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


ENAMINE-ZINC03312586

 MMsINC code: MMs01364885
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C19H20N2O5S/c1-20(2)27(24,25)16-9-7-15(8-10-16)19(23)26-13-18(22)21-12-11-14-5-3-4-6-17(14)21/h3-10H,11-13H2,1-2H3

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)=92.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.75448  SlogP: 1.68297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256969  Sterimol/B1: 2.65163  Sterimol/B2: 2.88463  Sterimol/B3: 4.57998
  Sterimol/B4: 6.44489  Sterimol/L: 19.5281 
 
 Surface and Volume Properties
  Accessible surface: 640.902  Positive charged surface: 405.869  Negative charged surface: 235.033  Volume: 348.125
  Hydrophobic surface: 511.633  Hydrophilic surface: 129.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.