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


IBS-ZINC02352843

 MMsINC code: MMs01840922
Type: Neutral
Formula: C18H12N2O6S
SMILES:   S1\C(=C/c2ccccc2[N+](=O)[O-])\C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O
InChI:   InChI=1/C18H12N2O6S/c21-16-15(9-12-5-1-2-7-14(12)20(25)26)27-18(24)19(16)10-11-4-3-6-13(8-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-

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)=83.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.368 g/mol  logS: -5.5122  SlogP: 3.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662235  Sterimol/B1: 3.32608  Sterimol/B2: 3.95019  Sterimol/B3: 4.28721
  Sterimol/B4: 6.71106  Sterimol/L: 15.9077 
 
 Surface and Volume Properties
  Accessible surface: 575.104  Positive charged surface: 261.219  Negative charged surface: 313.884  Volume: 317.625
  Hydrophobic surface: 304.774  Hydrophilic surface: 270.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01840923
IBS-ZINC02352843