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PUBCHEM-ZINC02151091

 MMsINC code: MMs02877073
Type: Neutral
Formula: C16H8ClF6N3O2S
SMILES:   Clc1ccc(S(=O)(=O)\C(=N/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)\C#N)cc
1
InChI:   InChI=1/C16H8ClF6N3O2S/c17-11-1-3-13(4-2-11)29(27,28)14(8-24)26-25-12-6-9(15(18,19)20)5-10(7-12)16(21,22)23/h1-7,25H/b26-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.766 g/mol  logS: -6.75356  SlogP: 5.72348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922535  Sterimol/B1: 4.32646  Sterimol/B2: 4.95133  Sterimol/B3: 5.01435
  Sterimol/B4: 5.82664  Sterimol/L: 16.4412 
 
 Surface and Volume Properties
  Accessible surface: 626.964  Positive charged surface: 147.495  Negative charged surface: 479.469  Volume: 324.125
  Hydrophobic surface: 278.427  Hydrophilic surface: 348.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.