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


ANALYTICONDISCOVERY-ZINC04235781

 MMsINC code: MMs00031549
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)NCC)C2OC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H22N2O6S/c1-2-20-19(22)27-16-11-26-17-15(10-25-18(16)17)21-28(23,24)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15-18,21H,2,10-11H2,1H3,(H,20,22)/t15-,16+,17+,18+/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)=63.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -4.2603  SlogP: 1.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916631  Sterimol/B1: 3.3875  Sterimol/B2: 4.01306  Sterimol/B3: 5.33038
  Sterimol/B4: 7.52884  Sterimol/L: 17.4271 
 
 Surface and Volume Properties
  Accessible surface: 663.477  Positive charged surface: 427.544  Negative charged surface: 228.019  Volume: 356.75
  Hydrophobic surface: 484.91  Hydrophilic surface: 178.567
 
 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.