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ASINEX-ZINC06680853

 MMsINC code: MMs00444554
Type: Neutral
Formula: C17H18N2O6S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C17H18N2O6S2/c1-24-17(21)13-4-2-3-5-14(13)18-16(20)15-10-12(11-26-15)27(22,23)19-6-8-25-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=87.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.471 g/mol  logS: -3.74831  SlogP: 1.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636998  Sterimol/B1: 1.99501  Sterimol/B2: 3.68041  Sterimol/B3: 4.98803
  Sterimol/B4: 8.99567  Sterimol/L: 17.1685 
 
 Surface and Volume Properties
  Accessible surface: 635.698  Positive charged surface: 397.202  Negative charged surface: 238.496  Volume: 343.25
  Hydrophobic surface: 506.404  Hydrophilic surface: 129.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.