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ASINEX-ZINC01343008

 MMsINC code: MMs00240733
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C20H20N2OS/c1-13(2)19-21-17-7-5-4-6-16(17)20(22-19)24-12-18(23)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -6.43608  SlogP: 5.03662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277835  Sterimol/B1: 3.62327  Sterimol/B2: 3.62536  Sterimol/B3: 5.17634
  Sterimol/B4: 5.75924  Sterimol/L: 17.9909 
 
 Surface and Volume Properties
  Accessible surface: 609.71  Positive charged surface: 339.065  Negative charged surface: 265.595  Volume: 336.75
  Hydrophobic surface: 479.67  Hydrophilic surface: 130.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.