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


PUBCHEM-ZINC03080646

 MMsINC code: MMs02990939
Type: Neutral
Formula: C15H15NO2S
SMILES:   S(C(C)(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H15NO2S/c1-15(2,19-14-6-4-3-5-7-14)12-8-10-13(11-9-12)16(17)18/h3-11H,1-2H3

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)=121.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.356 g/mol  logS: -5.61883  SlogP: 4.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27927  Sterimol/B1: 2.14411  Sterimol/B2: 3.33867  Sterimol/B3: 5.09583
  Sterimol/B4: 7.17789  Sterimol/L: 12.187 
 
 Surface and Volume Properties
  Accessible surface: 466.392  Positive charged surface: 220.842  Negative charged surface: 245.55  Volume: 255.5
  Hydrophobic surface: 327.029  Hydrophilic surface: 139.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.