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ASINEX-ZINC06679768

 MMsINC code: MMs00443776
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C18H22N2O4S2/c1-12-4-5-15(13(2)10-12)19-18(21)16-11-17(14(3)25-16)26(22,23)20-6-8-24-9-7-20/h4-5,10-11H,6-9H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=90.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.31436  SlogP: 2.94656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254335  Sterimol/B1: 2.89133  Sterimol/B2: 3.19657  Sterimol/B3: 4.06325
  Sterimol/B4: 6.40692  Sterimol/L: 19.0544 
 
 Surface and Volume Properties
  Accessible surface: 634.063  Positive charged surface: 377.755  Negative charged surface: 256.308  Volume: 352.375
  Hydrophobic surface: 532.66  Hydrophilic surface: 101.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.