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


PUBCHEM-ZINC00208561

 MMsINC code: MMs02639668
Type: Neutral
Formula: C16H12N2O4S
SMILES:   s1c(CC)c([N+](=O)[O-])cc1\C=C\1/C(=NOC/1=O)c1ccccc1
InChI:   InChI=1/C16H12N2O4S/c1-2-14-13(18(20)21)9-11(23-14)8-12-15(17-22-16(12)19)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b12-8+

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)=141.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -6.16907  SlogP: 3.56317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231857  Sterimol/B1: 2.40141  Sterimol/B2: 4.09124  Sterimol/B3: 5.69002
  Sterimol/B4: 5.9473  Sterimol/L: 12.8434 
 
 Surface and Volume Properties
  Accessible surface: 488.039  Positive charged surface: 234.896  Negative charged surface: 253.142  Volume: 281.75
  Hydrophobic surface: 311.96  Hydrophilic surface: 176.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.