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CHEMBLOCK-ZINC04557764

 MMsINC code: MMs00556629
Type: Neutral
Formula: C18H17FN2O2S
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccccc2F)\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C18H17FN2O2S/c1-3-20-18-21(4-2)17(22)16(24-18)11-12-9-10-15(23-12)13-7-5-6-8-14(13)19/h5-11H,3-4H2,1-2H3/b16-11+,20-18-

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Potential Energy
Epot(MMFF94)=52.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.41 g/mol  logS: -6.17559  SlogP: 4.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477856  Sterimol/B1: 2.31788  Sterimol/B2: 4.09578  Sterimol/B3: 5.06829
  Sterimol/B4: 5.98139  Sterimol/L: 16.7944 
 
 Surface and Volume Properties
  Accessible surface: 592.036  Positive charged surface: 359.568  Negative charged surface: 232.469  Volume: 318.5
  Hydrophobic surface: 488.608  Hydrophilic surface: 103.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.