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


NCID-ZINC01628075

 MMsINC code: MMs02273898
Type: Neutral
Formula: C15H15NO5S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H15NO5S/c1-10-8-11(2)15(12(3)9-10)22(19,20)21-14-6-4-13(5-7-14)16(17)18/h4-9H,1-3H3

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)=121.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -5.0673  SlogP: 3.28776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166356  Sterimol/B1: 2.44261  Sterimol/B2: 3.40547  Sterimol/B3: 5.32563
  Sterimol/B4: 6.23771  Sterimol/L: 15.3235 
 
 Surface and Volume Properties
  Accessible surface: 512.029  Positive charged surface: 233.391  Negative charged surface: 278.638  Volume: 274.625
  Hydrophobic surface: 378.484  Hydrophilic surface: 133.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.