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CHEMBLOCK-ZINC04481838

 MMsINC code: MMs00553498
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S\1\C(=C/c2ccccc2O)\C(=O)N(CC=C)/C/1=N\c1ccccc1
InChI:   InChI=1/C19H16N2O2S/c1-2-12-21-18(23)17(13-14-8-6-7-11-16(14)22)24-19(21)20-15-9-4-3-5-10-15/h2-11,13,22H,1,12H2/b17-13+,20-19+

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Potential Energy
Epot(MMFF94)=99.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -5.03758  SlogP: 4.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871347  Sterimol/B1: 2.36219  Sterimol/B2: 3.95105  Sterimol/B3: 4.15345
  Sterimol/B4: 7.33396  Sterimol/L: 15.3713 
 
 Surface and Volume Properties
  Accessible surface: 558.432  Positive charged surface: 306.556  Negative charged surface: 251.875  Volume: 316.75
  Hydrophobic surface: 399.755  Hydrophilic surface: 158.677
 
 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.