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ENAMINE-ZINC05937658

 MMsINC code: MMs01646660
Type: Neutral
Formula: C17H24N2O6S
SMILES:   S(=O)(=O)(CCC(OCC(=O)NC(=O)NCC(C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H24N2O6S/c1-12(2)10-18-17(22)19-15(20)11-25-16(21)8-9-26(23,24)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H2,18,19,20,22)

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Potential Energy
Epot(MMFF94)=29.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -3.42143  SlogP: 1.18382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194005  Sterimol/B1: 2.3219  Sterimol/B2: 3.32381  Sterimol/B3: 4.10246
  Sterimol/B4: 6.21105  Sterimol/L: 24.3271 
 
 Surface and Volume Properties
  Accessible surface: 691.083  Positive charged surface: 425.139  Negative charged surface: 265.944  Volume: 350.125
  Hydrophobic surface: 454.072  Hydrophilic surface: 237.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.