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PUBCHEM-ZINC05469883

 MMsINC code: MMs03278920
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCC)CCC
InChI:   InChI=1/C16H24N2O2S/c1-3-5-10-7-8-11-12(9-10)21-16(14(11)15(17)20)18-13(19)6-4-2/h10H,3-9H2,1-2H3,(H2,17,20)(H,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -5.16292  SlogP: 3.49054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330207  Sterimol/B1: 2.35549  Sterimol/B2: 2.88824  Sterimol/B3: 3.61797
  Sterimol/B4: 8.03917  Sterimol/L: 17.8401 
 
 Surface and Volume Properties
  Accessible surface: 580.08  Positive charged surface: 413.154  Negative charged surface: 166.926  Volume: 303.75
  Hydrophobic surface: 404.151  Hydrophilic surface: 175.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.