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


ENAMINE-ZINC03466200

 MMsINC code: MMs01459674
Type: Neutral
Formula: C22H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NCCC(C)C)=O
InChI:   InChI=1/C22H28N2O6S/c1-16(2)12-13-23-21(25)15-30-22(26)17-6-5-7-20(14-17)31(27,28)24(3)18-8-10-19(29-4)11-9-18/h5-11,14,16H,12-13,15H2,1-4H3,(H,23,25)

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)=89.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.54 g/mol  logS: -5.2864  SlogP: 2.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292623  Sterimol/B1: 2.97472  Sterimol/B2: 3.26676  Sterimol/B3: 4.81791
  Sterimol/B4: 6.22136  Sterimol/L: 25.0307 
 
 Surface and Volume Properties
  Accessible surface: 769.99  Positive charged surface: 519.435  Negative charged surface: 250.555  Volume: 420
  Hydrophobic surface: 579.016  Hydrophilic surface: 190.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.