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ASINEX-ZINC00367864

 MMsINC code: MMs00125097
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C3CC3)cc1)cc(cc2)C
InChI:   InChI=1/C18H16N2OS/c1-11-2-9-16-15(10-11)20-18(22-16)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)=77.5419 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: 0.0148377  Sterimol/B1: 2.44066  Sterimol/B2: 2.76713  Sterimol/B3: 3.43635
  Sterimol/B4: 6.13262  Sterimol/L: 18.8037 
 
 Surface and Volume Properties
  Accessible surface: 574.151  Positive charged surface: 326.314  Negative charged surface: 247.837  Volume: 296.75
  Hydrophobic surface: 466.353  Hydrophilic surface: 107.798
 
 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.