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


ALFAAESAR-ZINC04268104

 MMsINC code: MMs00024663
Type: Neutral
Formula: C8H6N2O3S
SMILES:   S=C=Nc1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O3S/c1-13-6-2-3-7(9-5-14)8(4-6)10(11)12/h2-4H,1H3

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)=78.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.213 g/mol  logS: -3.40908  SlogP: 2.3377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133905  Sterimol/B1: 2.37433  Sterimol/B2: 2.37566  Sterimol/B3: 5.33539
  Sterimol/B4: 5.6802  Sterimol/L: 11.6202 
 
 Surface and Volume Properties
  Accessible surface: 391.161  Positive charged surface: 178.276  Negative charged surface: 212.885  Volume: 176.5
  Hydrophobic surface: 190.997  Hydrophilic surface: 200.164
 
 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.