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ASINEX-ZINC01327489

 MMsINC code: MMs00235844
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3cc(ccc3)C(=O)C)CC1)cccc2
InChI:   InChI=1/C20H20N2O3S2/c1-14(23)16-5-4-6-17(13-16)27(24,25)22-11-9-15(10-12-22)20-21-18-7-2-3-8-19(18)26-20/h2-8,13,15H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=54.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -4.38395  SlogP: 4.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489487  Sterimol/B1: 2.45417  Sterimol/B2: 3.47557  Sterimol/B3: 4.78852
  Sterimol/B4: 6.35205  Sterimol/L: 20.232 
 
 Surface and Volume Properties
  Accessible surface: 634.481  Positive charged surface: 349.485  Negative charged surface: 284.997  Volume: 357.375
  Hydrophobic surface: 519.299  Hydrophilic surface: 115.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.