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ASINEX-ZINC00499325

 MMsINC code: MMs00137430
Type: Neutral
Formula: C17H12N2O3S
SMILES:   s1c2c(NC(=O)C=C2O)c2ccc(nc12)-c1ccc(OC)cc1
InChI:   InChI=1/C17H12N2O3S/c1-22-10-4-2-9(3-5-10)12-7-6-11-15-16(23-17(11)18-12)13(20)8-14(21)19-15/h2-8H,1H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=84.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -5.49454  SlogP: 3.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212936  Sterimol/B1: 2.37494  Sterimol/B2: 2.37516  Sterimol/B3: 3.71406
  Sterimol/B4: 4.60687  Sterimol/L: 18.3957 
 
 Surface and Volume Properties
  Accessible surface: 538.211  Positive charged surface: 286.241  Negative charged surface: 240.899  Volume: 284.125
  Hydrophobic surface: 386.218  Hydrophilic surface: 151.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.