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ENAMINE-ZINC00950617

 MMsINC code: MMs01236587
Type: Neutral
Formula: C20H13F6NO4S2
SMILES:   s1cccc1C(OC(C(F)(F)F)(C(F)(F)F)c1ccc(NS(=O)(=O)c2ccccc2)cc1)
=O
InChI:   InChI=1/C20H13F6NO4S2/c21-19(22,23)18(20(24,25)26,31-17(28)16-7-4-12-32-16)13-8-10-14(11-9-13)27-33(29,30)15-5-2-1-3-6-15/h1-12,27H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.447 g/mol  logS: -7.169  SlogP: 6.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148368  Sterimol/B1: 2.45069  Sterimol/B2: 4.82696  Sterimol/B3: 4.95938
  Sterimol/B4: 6.67989  Sterimol/L: 16.4922 
 
 Surface and Volume Properties
  Accessible surface: 646.17  Positive charged surface: 231.872  Negative charged surface: 414.298  Volume: 374.875
  Hydrophobic surface: 407.408  Hydrophilic surface: 238.762
 
 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
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Ions/Tautomers related molecules: no related molecules available.