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ASINEX-ZINC00038636

 MMsINC code: MMs00062203
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2CC2)cc1)C
InChI:   InChI=1/C18H16N2OS/c1-11-2-9-15-16(10-11)22-18(20-15)13-5-7-14(8-6-13)19-17(21)12-3-4-12/h2,5-10,12H,3-4H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=77.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.74052  SlogP: 4.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149779  Sterimol/B1: 2.87006  Sterimol/B2: 2.9913  Sterimol/B3: 3.28266
  Sterimol/B4: 4.96577  Sterimol/L: 19.4836 
 
 Surface and Volume Properties
  Accessible surface: 574.679  Positive charged surface: 325.885  Negative charged surface: 248.795  Volume: 297.25
  Hydrophobic surface: 467.083  Hydrophilic surface: 107.596
 
 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.