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PUBCHEM-ZINC02939205

 MMsINC code: MMs02963150
Type: Neutral
Formula: C17H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)C(C)(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H26N2O4S/c1-17(2,3)16(20)13-18-9-11-19(12-10-18)24(21,22)15-7-5-14(23-4)6-8-15/h5-8H,9-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=95.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.33957  SlogP: 1.6167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737263  Sterimol/B1: 2.29716  Sterimol/B2: 3.21382  Sterimol/B3: 5.6112
  Sterimol/B4: 5.91399  Sterimol/L: 18.5817 
 
 Surface and Volume Properties
  Accessible surface: 612.407  Positive charged surface: 425.554  Negative charged surface: 186.853  Volume: 338.625
  Hydrophobic surface: 476.049  Hydrophilic surface: 136.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02963151
PUBCHEM-ZINC02939205