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PUBCHEM-ZINC03133681

 MMsINC code: MMs02999473
Type: Neutral
Formula: C20H13F3N2OS
SMILES:   S(c1ccccc1OC)c1ncc(cc1C#N)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H13F3N2OS/c1-26-17-7-2-3-8-18(17)27-19-14(11-24)9-15(12-25-19)13-5-4-6-16(10-13)20(21,22)23/h2-10,12H,1H3

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Potential Energy
Epot(MMFF94)=112.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.397 g/mol  logS: -7.1675  SlogP: 6.11038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124803  Sterimol/B1: 2.3795  Sterimol/B2: 4.43682  Sterimol/B3: 7.22487
  Sterimol/B4: 7.68751  Sterimol/L: 14.8677 
 
 Surface and Volume Properties
  Accessible surface: 610.959  Positive charged surface: 288.277  Negative charged surface: 312.437  Volume: 334.25
  Hydrophobic surface: 402.848  Hydrophilic surface: 208.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.