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


IBS-ZINC02373261

 MMsINC code: MMs01846454
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S1\C(\N(C(=O)C1Cc1cc([N+](=O)[O-])ccc1)c1ccccc1)=C(\C(=O)NC)
/C#N
InChI:   InChI=1/C20H16N4O4S/c1-22-18(25)16(12-21)20-23(14-7-3-2-4-8-14)19(26)17(29-20)11-13-6-5-9-15(10-13)24(27)28/h2-10,17H,11H2,1H3,(H,22,25)/b20-16-/t17-/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)=124.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -6.42816  SlogP: 2.76705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645894  Sterimol/B1: 2.16011  Sterimol/B2: 3.31921  Sterimol/B3: 4.23964
  Sterimol/B4: 10.001  Sterimol/L: 16.1339 
 
 Surface and Volume Properties
  Accessible surface: 630.598  Positive charged surface: 350.523  Negative charged surface: 280.075  Volume: 357.25
  Hydrophobic surface: 423.572  Hydrophilic surface: 207.026
 
 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.