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


PUBCHEM-ZINC05644061

 MMsINC code: MMs03333140
Type: Neutral
Formula: C12H12F3NO7S2
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(S(=O)CC(OC(C)C)=O)cc1
InChI:   InChI=1/C12H12F3NO7S2/c1-7(2)23-11(17)6-24(20)10-4-3-8(5-9(10)16(18)19)25(21,22)12(13,14)15/h3-5,7H,6H2,1-2H3/t24-/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)=107.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.354 g/mol  logS: -4.80751  SlogP: 2.3674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784555  Sterimol/B1: 3.55319  Sterimol/B2: 4.134  Sterimol/B3: 4.92883
  Sterimol/B4: 5.03926  Sterimol/L: 16.7138 
 
 Surface and Volume Properties
  Accessible surface: 570.166  Positive charged surface: 224.659  Negative charged surface: 345.507  Volume: 288.5
  Hydrophobic surface: 233.242  Hydrophilic surface: 336.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.