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


MAYBRIDGE-ZINC01027440

 MMsINC code: MMs02148815
Type: Neutral
Formula: C20H13F6NO5S2
SMILES:   s1ccc(Oc2ccc(cc2NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C(F)(F)F)c1C(OC
)=O
InChI:   InChI=1/C20H13F6NO5S2/c1-31-18(28)17-16(8-9-33-17)32-15-7-4-12(20(24,25)26)10-14(15)27-34(29,30)13-5-2-11(3-6-13)19(21,22)23/h2-10,27H,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)=104.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.446 g/mol  logS: -7.13093  SlogP: 6.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1727  Sterimol/B1: 2.71018  Sterimol/B2: 3.41453  Sterimol/B3: 6.0095
  Sterimol/B4: 9.78526  Sterimol/L: 14.6555 
 
 Surface and Volume Properties
  Accessible surface: 681.298  Positive charged surface: 246.516  Negative charged surface: 434.782  Volume: 386
  Hydrophobic surface: 381.106  Hydrophilic surface: 300.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.