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


CHEMBLOCK-ZINC04580864

 MMsINC code: MMs00559339
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCC)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H22N2O6S/c1-3-27-16-8-4-14(5-9-16)18(12-19(23)24)21-28(25,26)17-10-6-15(7-11-17)20-13(2)22/h4-11,18,21H,3,12H2,1-2H3,(H,20,22)(H,23,24)/t18-/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)=46.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.45556  SlogP: 2.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128325  Sterimol/B1: 2.33046  Sterimol/B2: 4.23273  Sterimol/B3: 5.06893
  Sterimol/B4: 10.1188  Sterimol/L: 17.2317 
 
 Surface and Volume Properties
  Accessible surface: 670.092  Positive charged surface: 393.552  Negative charged surface: 276.539  Volume: 363.25
  Hydrophobic surface: 434.239  Hydrophilic surface: 235.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00559340
CHEMBLOCK-ZINC04580864