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


ANALYTICONDISCOVERY-ZINC05412990

 MMsINC code: MMs00036618
Type: Neutral
Formula: C23H28N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(C)C)C2OC1)Cc1ccccc1
InChI:   InChI=1/C23H28N2O6S/c1-15(2)17-8-10-18(11-9-17)24-23(26)31-20-13-30-21-19(12-29-22(20)21)25-32(27,28)14-16-6-4-3-5-7-16/h3-11,15,19-22,25H,12-14H2,1-2H3,(H,24,26)/t19-,20+,21+,22+/m0/s1

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)=107.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.551 g/mol  logS: -5.32747  SlogP: 3.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035772  Sterimol/B1: 3.16176  Sterimol/B2: 3.79853  Sterimol/B3: 4.30751
  Sterimol/B4: 6.82991  Sterimol/L: 23.9973 
 
 Surface and Volume Properties
  Accessible surface: 767.919  Positive charged surface: 501.515  Negative charged surface: 266.404  Volume: 422.125
  Hydrophobic surface: 581.11  Hydrophilic surface: 186.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.