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


CHEMDIV-ZINC06777780

MMsINC code: MMs01020558

Type: Neutral
Formula: C16H18N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)c1cc(n(c1)C)C(OC)=O
InChI:   InChI=1/C16H18N2O6S/c1-4-24-15(19)11-5-7-12(8-6-11)17-25(21,22)13-9-14(16(20)23-3)18(2)10-13/h5-10,17H,4H2,1-3H3

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)=63.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.394 g/mol  logS: -2.62754  SlogP: 2.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106914  Sterimol/B1: 3.51232  Sterimol/B2: 4.25307  Sterimol/B3: 5.07011
  Sterimol/B4: 7.79612  Sterimol/L: 15.8323 
 
 Surface and Volume Properties
  Accessible surface: 625.489  Positive charged surface: 412.639  Negative charged surface: 212.849  Volume: 321.625
  Hydrophobic surface: 423.1  Hydrophilic surface: 202.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.