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ASINEX-ZINC04725952

 MMsINC code: MMs00366445
Type: Neutral
Formula: C13H16N2O2S
SMILES:   S(=O)(=O)(n1cc(nc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H16N2O2S/c1-9-5-10(2)13(11(3)6-9)18(16,17)15-7-12(4)14-8-15/h5-8H,1-4H3

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Potential Energy
Epot(MMFF94)=82.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -3.03831  SlogP: 2.35378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175943  Sterimol/B1: 2.58072  Sterimol/B2: 3.82276  Sterimol/B3: 5.49683
  Sterimol/B4: 5.66107  Sterimol/L: 13.6115 
 
 Surface and Volume Properties
  Accessible surface: 465.674  Positive charged surface: 269.498  Negative charged surface: 196.176  Volume: 248
  Hydrophobic surface: 389.697  Hydrophilic surface: 75.977
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.