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PUBCHEM-ZINC06567497

 MMsINC code: MMs03801482
Type: Neutral
Formula: C15H7F4NO2S
SMILES:   s1cc(cc1)C#CC1(OC(=O)Nc2c1cc(F)cc2)C(F)(F)F
InChI:   InChI=1/C15H7F4NO2S/c16-10-1-2-12-11(7-10)14(15(17,18)19,22-13(21)20-12)5-3-9-4-6-23-8-9/h1-2,4,6-8H,(H,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=45.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.284 g/mol  logS: -5.51405  SlogP: 4.99001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855401  Sterimol/B1: 2.92304  Sterimol/B2: 2.96506  Sterimol/B3: 4.15514
  Sterimol/B4: 7.42338  Sterimol/L: 14.1303 
 
 Surface and Volume Properties
  Accessible surface: 500.016  Positive charged surface: 163.615  Negative charged surface: 336.401  Volume: 259.125
  Hydrophobic surface: 331.133  Hydrophilic surface: 168.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.