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PUBCHEM-ZINC05885451

 MMsINC code: MMs03428696
Type: Neutral
Formula: C16H18F2N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)Cc1c(F)cccc1F
InChI:   InChI=1/C16H18F2N2OS/c1-4-9(2)22-16-19-14(10(3)15(21)20-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,20,21)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.395 g/mol  logS: -5.30571  SlogP: 3.79877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149433  Sterimol/B1: 2.18749  Sterimol/B2: 4.87402  Sterimol/B3: 5.14078
  Sterimol/B4: 6.62224  Sterimol/L: 13.1745 
 
 Surface and Volume Properties
  Accessible surface: 519.475  Positive charged surface: 311.925  Negative charged surface: 207.55  Volume: 294.75
  Hydrophobic surface: 377.202  Hydrophilic surface: 142.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.