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


PUBCHEM-ZINC03028613

 MMsINC code: MMs02982607
Type: Neutral
Formula: C13H10N2O3S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])\C=N\O)c1ccccc1
InChI:   InChI=1/C13H10N2O3S/c16-14-9-10-6-7-13(12(8-10)15(17)18)19-11-4-2-1-3-5-11/h1-9,16H/b14-9+

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)=91.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.3 g/mol  logS: -4.8417  SlogP: 3.5541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803414  Sterimol/B1: 3.60671  Sterimol/B2: 3.73369  Sterimol/B3: 3.81857
  Sterimol/B4: 7.13069  Sterimol/L: 13.5308 
 
 Surface and Volume Properties
  Accessible surface: 479.062  Positive charged surface: 236.257  Negative charged surface: 242.805  Volume: 239.5
  Hydrophobic surface: 287.192  Hydrophilic surface: 191.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.