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PUBCHEM-ZINC01092871

 MMsINC code: MMs02768163
Type: Neutral
Formula: C20H15F3N4O3S2
SMILES:   S1CC(=O)N(C1c1ccc(cc1)C(F)(F)F)c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C20H15F3N4O3S2/c21-20(22,23)14-4-2-13(3-5-14)18-27(17(28)12-31-18)15-6-8-16(9-7-15)32(29,30)26-19-24-10-1-11-25-19/h1-11,18H,12H2,(H,24,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.491 g/mol  logS: -6.49332  SlogP: 4.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228448  Sterimol/B1: 2.5524  Sterimol/B2: 6.02839  Sterimol/B3: 6.10888
  Sterimol/B4: 6.56444  Sterimol/L: 14.8896 
 
 Surface and Volume Properties
  Accessible surface: 623.157  Positive charged surface: 305.338  Negative charged surface: 317.82  Volume: 379.75
  Hydrophobic surface: 345.968  Hydrophilic surface: 277.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.