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PUBCHEM-ZINC04375467

 MMsINC code: MMs03117567
Type: Neutral
Formula: C16H28N4O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)N(C)C)C(=O)NCCCOC
InChI:   InChI=1/C16H28N4O4S/c1-19(2)16(22)20(8-6-10-24-4)11-14-18-13(12-25-14)15(21)17-7-5-9-23-3/h12H,5-11H2,1-4H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=107.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.49 g/mol  logS: -0.84957  SlogP: 1.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054041  Sterimol/B1: 3.20807  Sterimol/B2: 4.77285  Sterimol/B3: 5.04233
  Sterimol/B4: 8.71766  Sterimol/L: 18.0708 
 
 Surface and Volume Properties
  Accessible surface: 695.717  Positive charged surface: 560.04  Negative charged surface: 135.677  Volume: 358.25
  Hydrophobic surface: 592.391  Hydrophilic surface: 103.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.