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CHEMDIV-ZINC02502417

 MMsINC code: MMs00882724
Type: Neutral
Formula: C17H13FN2OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc2c(cc1)cccc2
InChI:   InChI=1/C17H13FN2OS/c18-13-6-2-4-8-15(13)19-16(21)11-22-17-10-9-12-5-1-3-7-14(12)20-17/h1-10H,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=77.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -5.59749  SlogP: 4.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935042  Sterimol/B1: 2.52933  Sterimol/B2: 2.7339  Sterimol/B3: 3.43468
  Sterimol/B4: 6.07591  Sterimol/L: 18.1816 
 
 Surface and Volume Properties
  Accessible surface: 551.813  Positive charged surface: 285.109  Negative charged surface: 261.168  Volume: 283.875
  Hydrophobic surface: 460.466  Hydrophilic surface: 91.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.