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


ENAMINE-ZINC03335303

 MMsINC code: MMs01379396
Type: Neutral
Formula: C22H21N3O5S
SMILES:   S(Oc1ccc(cc1OC)\C=N\NC(=O)c1cccnc1)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C22H21N3O5S/c1-15-6-7-16(2)21(11-15)31(27,28)30-19-9-8-17(12-20(19)29-3)13-24-25-22(26)18-5-4-10-23-14-18/h4-14H,1-3H3,(H,25,26)/b24-13+

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)=151.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.492 g/mol  logS: -5.06211  SlogP: 3.23864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721234  Sterimol/B1: 2.27586  Sterimol/B2: 2.28468  Sterimol/B3: 6.33312
  Sterimol/B4: 11.0763  Sterimol/L: 18.9461 
 
 Surface and Volume Properties
  Accessible surface: 713.963  Positive charged surface: 444.181  Negative charged surface: 269.783  Volume: 395.125
  Hydrophobic surface: 560.292  Hydrophilic surface: 153.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.