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PUBCHEM-ZINC06525016

 MMsINC code: MMs03783044
Type: Neutral
Formula: C15H6F5NO2S
SMILES:   s1cc(cc1)C#CC1(OC(=O)Nc2c1c(F)c(F)cc2)C(F)(F)F
InChI:   InChI=1/C15H6F5NO2S/c16-9-1-2-10-11(12(9)17)14(15(18,19)20,23-13(22)21-10)5-3-8-4-6-24-7-8/h1-2,4,6-7H,(H,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.274 g/mol  logS: -5.80903  SlogP: 5.12911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861229  Sterimol/B1: 2.50005  Sterimol/B2: 4.18021  Sterimol/B3: 4.60773
  Sterimol/B4: 6.17629  Sterimol/L: 14.1266 
 
 Surface and Volume Properties
  Accessible surface: 501.822  Positive charged surface: 162.785  Negative charged surface: 339.037  Volume: 261.75
  Hydrophobic surface: 333.22  Hydrophilic surface: 168.602
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.