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PUBCHEM-ZINC02215096

 MMsINC code: MMs02884209
Type: Neutral
Formula: C19H16FN3S
SMILES:   s1cc(nc1NC)-c1c2cc(F)ccc2n(c1)Cc1ccccc1
InChI:   InChI=1/C19H16FN3S/c1-21-19-22-17(12-24-19)16-11-23(10-13-5-3-2-4-6-13)18-8-7-14(20)9-15(16)18/h2-9,11-12H,10H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=53.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.422 g/mol  logS: -5.29468  SlogP: 5.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077755  Sterimol/B1: 3.30828  Sterimol/B2: 4.0976  Sterimol/B3: 4.54477
  Sterimol/B4: 6.93537  Sterimol/L: 16.1937 
 
 Surface and Volume Properties
  Accessible surface: 579.017  Positive charged surface: 322.288  Negative charged surface: 243.994  Volume: 317.5
  Hydrophobic surface: 506.847  Hydrophilic surface: 72.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.