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PUBCHEM-ZINC04548659

 MMsINC code: MMs03132219
Type: Neutral
Formula: C16H11F2N3O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C16H11F2N3O2S/c17-11-7-5-10(6-8-11)15-20-21-16(23-15)24-9-14(22)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=75.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.345 g/mol  logS: -7.56144  SlogP: 3.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00471751  Sterimol/B1: 2.097  Sterimol/B2: 2.50712  Sterimol/B3: 2.86742
  Sterimol/B4: 5.40383  Sterimol/L: 20.7441 
 
 Surface and Volume Properties
  Accessible surface: 571.814  Positive charged surface: 270.134  Negative charged surface: 301.68  Volume: 289.625
  Hydrophobic surface: 429.251  Hydrophilic surface: 142.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.