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


MAYBRIDGE-ZINC01026572

 MMsINC code: MMs02148552
Type: Neutral
Formula: C14H10F6N4O4S
SMILES:   S(=O)(=O)(NNc1nc(C(F)(F)F)c(cn1)C(OC)=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H10F6N4O4S/c1-28-11(25)9-6-21-12(22-10(9)14(18,19)20)23-24-29(26,27)8-4-2-7(3-5-8)13(15,16)17/h2-6,24H,1H3,(H,21,22,23)

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)=103.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.312 g/mol  logS: -5.179  SlogP: 3.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029391  Sterimol/B1: 3.23331  Sterimol/B2: 3.54212  Sterimol/B3: 4.71828
  Sterimol/B4: 5.52261  Sterimol/L: 18.6169 
 
 Surface and Volume Properties
  Accessible surface: 609.202  Positive charged surface: 268.984  Negative charged surface: 340.218  Volume: 309.625
  Hydrophobic surface: 263.644  Hydrophilic surface: 345.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.