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


KEYORGANICS-ZINC04001864

 MMsINC code: MMs02114591
Type: Neutral
Formula: C12H14N4O4S
SMILES:   S(=O)(=O)(\C(=N/Nc1ccc([N+](=O)[O-])cc1)\C#N)C(C)(C)C
InChI:   InChI=1/C12H14N4O4S/c1-12(2,3)21(19,20)11(8-13)15-14-9-4-6-10(7-5-9)16(17)18/h4-7,14H,1-3H3/b15-11+

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)=94.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.334 g/mol  logS: -3.85417  SlogP: 2.05708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059229  Sterimol/B1: 2.43685  Sterimol/B2: 4.70255  Sterimol/B3: 4.84384
  Sterimol/B4: 4.90683  Sterimol/L: 15.7057 
 
 Surface and Volume Properties
  Accessible surface: 514.472  Positive charged surface: 220.988  Negative charged surface: 293.484  Volume: 265.75
  Hydrophobic surface: 252.494  Hydrophilic surface: 261.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.