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


ENAMINE-ZINC03495017

 MMsINC code: MMs01473350
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(cc1)\C=C\C(OCC(=O)N1CCCCC1)=O
InChI:   InChI=1/C24H26N2O5S/c27-23(25-15-4-1-5-16-25)18-31-24(28)13-10-19-8-11-21(12-9-19)32(29,30)26-17-14-20-6-2-3-7-22(20)26/h2-3,6-13H,1,4-5,14-18H2/b13-10+

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)=88.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.01445  SlogP: 3.00687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370783  Sterimol/B1: 2.53972  Sterimol/B2: 3.95498  Sterimol/B3: 4.71883
  Sterimol/B4: 8.85078  Sterimol/L: 21.5077 
 
 Surface and Volume Properties
  Accessible surface: 749.959  Positive charged surface: 457.745  Negative charged surface: 292.214  Volume: 419.875
  Hydrophobic surface: 616.324  Hydrophilic surface: 133.635
 
 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.