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PUBCHEM-ZINC03906466

 MMsINC code: MMs03084091
Type: Neutral
Formula: C18H12FN3OS
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C18H12FN3OS/c19-13-6-3-5-12(11-13)18(23)21-17-16(14-7-4-10-24-14)20-15-8-1-2-9-22(15)17/h1-11H,(H,21,23)

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Potential Energy
Epot(MMFF94)=96.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.378 g/mol  logS: -5.20968  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067822  Sterimol/B1: 3.05985  Sterimol/B2: 3.46467  Sterimol/B3: 3.59075
  Sterimol/B4: 9.93184  Sterimol/L: 14.6473 
 
 Surface and Volume Properties
  Accessible surface: 551.667  Positive charged surface: 255.968  Negative charged surface: 295.699  Volume: 301.125
  Hydrophobic surface: 504.896  Hydrophilic surface: 46.771
 
 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.