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


PUBCHEM-ZINC05162050

 MMsINC code: MMs03217513
Type: Neutral
Formula: C10H9NO5S
SMILES:   S(O)(=O)(=O)CC1=CC(Oc2c1ccc(N)c2)=O
InChI:   InChI=1/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4H,5,11H2,(H,13,14,15)

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)=59.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.25 g/mol  logS: -2.52202  SlogP: -0.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643379  Sterimol/B1: 2.5277  Sterimol/B2: 2.75342  Sterimol/B3: 3.80429
  Sterimol/B4: 7.38707  Sterimol/L: 11.7747 
 
 Surface and Volume Properties
  Accessible surface: 406.452  Positive charged surface: 216.311  Negative charged surface: 190.141  Volume: 199
  Hydrophobic surface: 171.695  Hydrophilic surface: 234.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03217514
PUBCHEM-ZINC05162050