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


ANALYTICONDISCOVERY-ZINC04222836

 MMsINC code: MMs00031337
Type: Neutral
Formula: C21H30N2O8S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)NC3CCCCC3)C2OC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H30N2O8S/c1-27-14-8-9-16(28-2)18(10-14)32(25,26)23-15-11-29-20-17(12-30-19(15)20)31-21(24)22-13-6-4-3-5-7-13/h8-10,13,15,17,19-20,23H,3-7,11-12H2,1-2H3,(H,22,24)/t15-,17+,19+,20+/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)=73.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.543 g/mol  logS: -3.62711  SlogP: 1.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791802  Sterimol/B1: 2.23776  Sterimol/B2: 3.15412  Sterimol/B3: 6.29857
  Sterimol/B4: 9.04082  Sterimol/L: 19.8834 
 
 Surface and Volume Properties
  Accessible surface: 745.749  Positive charged surface: 566.229  Negative charged surface: 179.52  Volume: 417.375
  Hydrophobic surface: 578.084  Hydrophilic surface: 167.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.