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


CHEMBLOCK-ZINC04474757

 MMsINC code: MMs00552758
Type: Neutral
Formula: C18H16N4O4S
SMILES:   S1\C(=N/c2ccccc2)\N(C)C(=O)C1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H16N4O4S/c1-21-17(24)15(27-18(21)19-12-7-3-2-4-8-12)11-16(23)20-13-9-5-6-10-14(13)22(25)26/h2-10,15H,11H2,1H3,(H,20,23)/b19-18-/t15-/m1/s1

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)=80.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -5.82832  SlogP: 3.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573642  Sterimol/B1: 2.42004  Sterimol/B2: 3.38427  Sterimol/B3: 3.70527
  Sterimol/B4: 9.54855  Sterimol/L: 15.5599 
 
 Surface and Volume Properties
  Accessible surface: 625.158  Positive charged surface: 345.254  Negative charged surface: 279.904  Volume: 334.125
  Hydrophobic surface: 462.19  Hydrophilic surface: 162.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.