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


ANALYTICONDISCOVERY-ZINC04260443

 MMsINC code: MMs00034526
Type: Neutral
Formula: C21H25NO7S
SMILES:   S(=O)(=O)(NC1C2OCC(OCc3ccccc3)C2OC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H25NO7S/c1-25-15-8-9-17(26-2)19(10-15)30(23,24)22-16-12-28-21-18(13-29-20(16)21)27-11-14-6-4-3-5-7-14/h3-10,16,18,20-22H,11-13H2,1-2H3/t16-,18+,20+,21+/m0/s1

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)=112.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.497 g/mol  logS: -3.81712  SlogP: 2.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137692  Sterimol/B1: 2.18938  Sterimol/B2: 2.83629  Sterimol/B3: 6.63903
  Sterimol/B4: 9.00642  Sterimol/L: 16.5877 
 
 Surface and Volume Properties
  Accessible surface: 698.3  Positive charged surface: 483.268  Negative charged surface: 215.032  Volume: 389.125
  Hydrophobic surface: 575.392  Hydrophilic surface: 122.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.