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


PUBCHEM-ZINC02684896

 MMsINC code: MMs02909785
Type: Neutral
Formula: C12H11F4NO6S2
SMILES:   S(=O)(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H11F4NO6S2/c1-24-7-2-3-9(8(4-7)17(19)20)25(21,22)5-10(18)23-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3

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)=88.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.345 g/mol  logS: -4.97682  SlogP: 3.3738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589122  Sterimol/B1: 2.45843  Sterimol/B2: 4.16225  Sterimol/B3: 4.98867
  Sterimol/B4: 5.42055  Sterimol/L: 17.7222 
 
 Surface and Volume Properties
  Accessible surface: 561.772  Positive charged surface: 203.532  Negative charged surface: 358.24  Volume: 285.5
  Hydrophobic surface: 247.976  Hydrophilic surface: 313.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.