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IFLAB-ZINC05155162

 MMsINC code: MMs02076928
Type: Neutral
Formula: C14H11F4N3O2S
SMILES:   S(CC(=O)NCc1ccc(F)cc1)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C14H11F4N3O2S/c15-9-3-1-8(2-4-9)6-19-12(23)7-24-13-20-10(14(16,17)18)5-11(22)21-13/h1-5H,6-7H2,(H,19,23)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=29.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.319 g/mol  logS: -5.33168  SlogP: 2.7934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442151  Sterimol/B1: 2.42167  Sterimol/B2: 4.50023  Sterimol/B3: 4.77827
  Sterimol/B4: 4.81797  Sterimol/L: 17.3178 
 
 Surface and Volume Properties
  Accessible surface: 565.74  Positive charged surface: 249.385  Negative charged surface: 316.356  Volume: 281.25
  Hydrophobic surface: 284.973  Hydrophilic surface: 280.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.