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ENAMINE-ZINC03503121

 MMsINC code: MMs01477761
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C17H20N2O5S2/c1-17(2,3)18-14(20)11-24-16(21)12-7-4-5-8-13(12)19-26(22,23)15-9-6-10-25-15/h4-10,19H,11H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=83.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -4.54766  SlogP: 2.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920065  Sterimol/B1: 4.26682  Sterimol/B2: 4.3252  Sterimol/B3: 4.90656
  Sterimol/B4: 6.67495  Sterimol/L: 16.6004 
 
 Surface and Volume Properties
  Accessible surface: 632.598  Positive charged surface: 349.627  Negative charged surface: 282.97  Volume: 344.25
  Hydrophobic surface: 452.788  Hydrophilic surface: 179.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.