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PUBCHEM-ZINC05884884

 MMsINC code: MMs03428328
Type: Neutral
Formula: C17H20F2N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)C(C)c1c(F)cccc1F
InChI:   InChI=1/C17H20F2N2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=33.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.422 g/mol  logS: -5.50748  SlogP: 4.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202602  Sterimol/B1: 3.46598  Sterimol/B2: 4.62279  Sterimol/B3: 4.92886
  Sterimol/B4: 7.17315  Sterimol/L: 12.7072 
 
 Surface and Volume Properties
  Accessible surface: 524.678  Positive charged surface: 309.637  Negative charged surface: 215.041  Volume: 309.125
  Hydrophobic surface: 368.804  Hydrophilic surface: 155.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.