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PUBCHEM-ZINC01967382

MMsINC code: MMs02835333

Type: Neutral
Formula: C23H18FNO3S
SMILES:   S(=O)(=O)(\C(=C/c1cc(OCc2ccccc2F)ccc1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C23H18FNO3S/c1-17-9-11-21(12-10-17)29(26,27)22(15-25)14-18-5-4-7-20(13-18)28-16-19-6-2-3-8-23(19)24/h2-14H,16H2,1H3/b22-14+

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Potential Energy
Epot(MMFF94)=99.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.465 g/mol  logS: -6.82939  SlogP: 5.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557275  Sterimol/B1: 2.25607  Sterimol/B2: 3.38919  Sterimol/B3: 6.64827
  Sterimol/B4: 7.52432  Sterimol/L: 19.8599 
 
 Surface and Volume Properties
  Accessible surface: 670.021  Positive charged surface: 326.895  Negative charged surface: 343.126  Volume: 375
  Hydrophobic surface: 562.383  Hydrophilic surface: 107.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1

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Ions/Tautomers related molecules: no related molecules available.