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


ENAMINE-ZINC03558766

 MMsINC code: MMs01507801
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1ccccc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H24N2O5S/c1-2-29-22(26)19-9-11-20(12-10-19)30(27,28)24-16-14-23(15-17-24)21(25)13-8-18-6-4-3-5-7-18/h3-13H,2,14-17H2,1H3/b13-8+

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)=94.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.49652  SlogP: 2.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543108  Sterimol/B1: 2.13791  Sterimol/B2: 3.66199  Sterimol/B3: 4.5719
  Sterimol/B4: 9.42996  Sterimol/L: 20.3939 
 
 Surface and Volume Properties
  Accessible surface: 715.847  Positive charged surface: 429.432  Negative charged surface: 286.415  Volume: 397.125
  Hydrophobic surface: 567.547  Hydrophilic surface: 148.3
 
 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.