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PUBCHEM-ZINC04490637

 MMsINC code: MMs03126004
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(CCCCC)C(=O)NCCCC)C
InChI:   InChI=1/C16H28N4O2S/c1-4-6-8-10-20(16(22)17-9-7-5-2)11-14(21)19-15-18-13(3)12-23-15/h12H,4-11H2,1-3H3,(H,17,22)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=14.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -3.88315  SlogP: 3.39192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056611  Sterimol/B1: 2.17782  Sterimol/B2: 3.08888  Sterimol/B3: 4.51478
  Sterimol/B4: 11.4483  Sterimol/L: 18.2621 
 
 Surface and Volume Properties
  Accessible surface: 676.218  Positive charged surface: 474.812  Negative charged surface: 201.405  Volume: 342.625
  Hydrophobic surface: 527.439  Hydrophilic surface: 148.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.