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PUBCHEM-ZINC01940019

 MMsINC code: MMs02833142
Type: Neutral
Formula: C22H16N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)\C=C\c3ccccc3)cc1)cccc2
InChI:   InChI=1/C22H16N2OS/c25-21(15-10-16-6-2-1-3-7-16)23-18-13-11-17(12-14-18)22-24-19-8-4-5-9-20(19)26-22/h1-15H,(H,23,25)/b15-10+

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Potential Energy
Epot(MMFF94)=91.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.449 g/mol  logS: -7.23146  SlogP: 5.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00557627  Sterimol/B1: 2.44499  Sterimol/B2: 2.76695  Sterimol/B3: 3.95179
  Sterimol/B4: 4.76934  Sterimol/L: 22.6933 
 
 Surface and Volume Properties
  Accessible surface: 637.269  Positive charged surface: 323.954  Negative charged surface: 313.315  Volume: 343.125
  Hydrophobic surface: 565.818  Hydrophilic surface: 71.451
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.