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


PUBCHEM-ZINC05510351

 MMsINC code: MMs03291808
Type: Neutral
Formula: C15H15NO5S
SMILES:   S1\C(=C\c2ccccc2O)\C(=O)N(C(C(OCC)=O)C)C1=O
InChI:   InChI=1/C15H15NO5S/c1-3-21-14(19)9(2)16-13(18)12(22-15(16)20)8-10-6-4-5-7-11(10)17/h4-9,17H,3H2,1-2H3/b12-8-/t9-/m1/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)=70.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -3.68531  SlogP: 2.3801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611698  Sterimol/B1: 2.50851  Sterimol/B2: 3.67637  Sterimol/B3: 4.74468
  Sterimol/B4: 5.04912  Sterimol/L: 17.5122 
 
 Surface and Volume Properties
  Accessible surface: 545.892  Positive charged surface: 308.638  Negative charged surface: 237.254  Volume: 281.375
  Hydrophobic surface: 336.971  Hydrophilic surface: 208.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.