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PUBCHEM-ZINC05885467

 MMsINC code: MMs03428705
Type: Neutral
Formula: C16H19FN2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)Cc1ccc(F)cc1
InChI:   InChI=1/C16H19FN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-5-7-13(17)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=30.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.405 g/mol  logS: -5.01073  SlogP: 3.65967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14264  Sterimol/B1: 2.21267  Sterimol/B2: 4.54818  Sterimol/B3: 5.13867
  Sterimol/B4: 6.78274  Sterimol/L: 13.621 
 
 Surface and Volume Properties
  Accessible surface: 527.415  Positive charged surface: 306.371  Negative charged surface: 221.043  Volume: 291.25
  Hydrophobic surface: 384.258  Hydrophilic surface: 143.157
 
 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.