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


PUBCHEM-ZINC03025622

 MMsINC code: MMs02981977
Type: Neutral
Formula: C17H19NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C17H19NO6S/c1-23-13-5-3-12(4-6-13)16(11-17(19)20)18-25(21,22)15-9-7-14(24-2)8-10-15/h3-10,16,18H,11H2,1-2H3,(H,19,20)/t16-/m1/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)=45.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.406 g/mol  logS: -2.96928  SlogP: 2.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115886  Sterimol/B1: 3.36996  Sterimol/B2: 4.5258  Sterimol/B3: 4.73959
  Sterimol/B4: 5.80238  Sterimol/L: 17.7631 
 
 Surface and Volume Properties
  Accessible surface: 581.617  Positive charged surface: 385.635  Negative charged surface: 195.982  Volume: 322.625
  Hydrophobic surface: 421.511  Hydrophilic surface: 160.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02981978
PUBCHEM-ZINC03025622