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ASINEX-ZINC04970373

 MMsINC code: MMs00418553
Type: Neutral
Formula: C16H20N2O5S3
SMILES:   s1cccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCC2)c(OC)cc1
InChI:   InChI=1/C16H20N2O5S3/c1-23-14-8-7-13(17-25(19,20)16-6-5-11-24-16)12-15(14)26(21,22)18-9-3-2-4-10-18/h5-8,11-12,17H,2-4,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=49.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.543 g/mol  logS: -3.72982  SlogP: 2.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160111  Sterimol/B1: 2.38268  Sterimol/B2: 3.00785  Sterimol/B3: 5.96536
  Sterimol/B4: 9.2262  Sterimol/L: 14.4956 
 
 Surface and Volume Properties
  Accessible surface: 601.944  Positive charged surface: 353.545  Negative charged surface: 248.399  Volume: 344.375
  Hydrophobic surface: 467.392  Hydrophilic surface: 134.552
 
 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.