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


PUBCHEM-ZINC01847841

 MMsINC code: MMs02824674
Type: Neutral
Formula: C17H15NO5S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(Nc3ccc(OC)cc3)cc2)c1
InChI:   InChI=1/C17H15NO5S/c1-23-14-5-2-12(3-6-14)18-13-4-7-16-11(8-13)9-15(10-17(16)19)24(20,21)22/h2-10,18-19H,1H3,(H,20,21,22)

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)=84.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -4.62158  SlogP: 2.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548869  Sterimol/B1: 2.50348  Sterimol/B2: 3.53642  Sterimol/B3: 4.39005
  Sterimol/B4: 7.87081  Sterimol/L: 14.7753 
 
 Surface and Volume Properties
  Accessible surface: 562.573  Positive charged surface: 312.335  Negative charged surface: 239.677  Volume: 294.875
  Hydrophobic surface: 368.912  Hydrophilic surface: 193.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02824675
PUBCHEM-ZINC01847841