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


PUBCHEM-ZINC05510453

 MMsINC code: MMs03291829
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-/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)=71.0291 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: 0.0590742  Sterimol/B1: 2.28937  Sterimol/B2: 3.80605  Sterimol/B3: 4.43978
  Sterimol/B4: 4.93761  Sterimol/L: 17.4135 
 
 Surface and Volume Properties
  Accessible surface: 548.379  Positive charged surface: 309.992  Negative charged surface: 238.387  Volume: 285.125
  Hydrophobic surface: 338.071  Hydrophilic surface: 210.308
 
 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.