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ENAMINE-ZINC05601530

 MMsINC code: MMs01626161
Type: Neutral
Formula: C17H19NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)C(C)(C)C)=O
InChI:   InChI=1/C17H19NO5S2/c1-17(2,3)14(19)11-23-16(20)12-7-4-5-8-13(12)18-25(21,22)15-9-6-10-24-15/h4-10,18H,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.473 g/mol  logS: -4.33748  SlogP: 3.3209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112141  Sterimol/B1: 3.52918  Sterimol/B2: 5.1521  Sterimol/B3: 5.62684
  Sterimol/B4: 5.89936  Sterimol/L: 15.5545 
 
 Surface and Volume Properties
  Accessible surface: 607.274  Positive charged surface: 318.931  Negative charged surface: 288.343  Volume: 334.375
  Hydrophobic surface: 430.47  Hydrophilic surface: 176.804
 
 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.