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


KEYORGANICS-ZINC01398444

 MMsINC code: MMs02104848
Type: Neutral
Formula: C25H20N2O5S
SMILES:   S(=O)(=O)(c1ccccc1C(OC)=O)c1nc(nc(Oc2ccc(cc2)C)c1)-c1ccccc1
InChI:   InChI=1/C25H20N2O5S/c1-17-12-14-19(15-13-17)32-22-16-23(27-24(26-22)18-8-4-3-5-9-18)33(29,30)21-11-7-6-10-20(21)25(28)31-2/h3-16H,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)=146.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.51 g/mol  logS: -8.19883  SlogP: 4.86372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118038  Sterimol/B1: 2.99242  Sterimol/B2: 4.40119  Sterimol/B3: 5.73956
  Sterimol/B4: 8.34826  Sterimol/L: 16.5304 
 
 Surface and Volume Properties
  Accessible surface: 681.821  Positive charged surface: 383.442  Negative charged surface: 295.058  Volume: 412.25
  Hydrophobic surface: 593.678  Hydrophilic surface: 88.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.