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


ENAMINE-ZINC05129837

 MMsINC code: MMs01591957
Type: Neutral
Formula: C14H11NO3S
SMILES:   s1cc(cc1)\C=C\C(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H11NO3S/c1-10-2-4-12(8-13(10)15(17)18)14(16)5-3-11-6-7-19-9-11/h2-9H,1H3/b5-3+

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)=78.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.56796  SlogP: 3.86082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0050958  Sterimol/B1: 2.39367  Sterimol/B2: 2.50633  Sterimol/B3: 2.87734
  Sterimol/B4: 5.71883  Sterimol/L: 16.1517 
 
 Surface and Volume Properties
  Accessible surface: 483.621  Positive charged surface: 177.942  Negative charged surface: 305.679  Volume: 245.75
  Hydrophobic surface: 374.854  Hydrophilic surface: 108.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.