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


ENAMINE-ZINC03184490

 MMsINC code: MMs01298903
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H10N2O4S/c16-14(17)11-6-7-13(12(8-11)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2

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)=96.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -5.75464  SlogP: 4.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609456  Sterimol/B1: 3.61709  Sterimol/B2: 3.61923  Sterimol/B3: 4.13588
  Sterimol/B4: 5.18704  Sterimol/L: 16.0948 
 
 Surface and Volume Properties
  Accessible surface: 487.14  Positive charged surface: 190.066  Negative charged surface: 297.073  Volume: 242.75
  Hydrophobic surface: 311.899  Hydrophilic surface: 175.241
 
 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.