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PUBCHEM-ZINC01038611

 MMsINC code: MMs02760463
Type: Neutral
Formula: C17H10F6N2O4S3
SMILES:   s1c(S(=O)(=O)c2nccc(c2)C(F)(F)F)ccc1S(=O)(=O)Nc1cc(ccc1)C(F)
(F)F
InChI:   InChI=1/C17H10F6N2O4S3/c18-16(19,20)10-2-1-3-12(8-10)25-32(28,29)15-5-4-14(30-15)31(26,27)13-9-11(6-7-24-13)17(21,22)23/h1-9,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.463 g/mol  logS: -6.45376  SlogP: 5.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978019  Sterimol/B1: 2.62646  Sterimol/B2: 5.08529  Sterimol/B3: 5.08707
  Sterimol/B4: 5.52431  Sterimol/L: 16.9219 
 
 Surface and Volume Properties
  Accessible surface: 664.729  Positive charged surface: 210.057  Negative charged surface: 454.673  Volume: 360
  Hydrophobic surface: 300.859  Hydrophilic surface: 363.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.