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PUBCHEM-ZINC06592781

 MMsINC code: MMs03811439
Type: Neutral
Formula: C16H27N3OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)N1CCCCCCC1
InChI:   InChI=1/C16H27N3OS/c1-2-3-9-13(17)15-18-14(12-21-15)16(20)19-10-7-5-4-6-8-11-19/h12-13H,2-11,17H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.478 g/mol  logS: -2.97487  SlogP: 3.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803235  Sterimol/B1: 2.34655  Sterimol/B2: 3.38477  Sterimol/B3: 3.73994
  Sterimol/B4: 7.15876  Sterimol/L: 15.2887 
 
 Surface and Volume Properties
  Accessible surface: 550.987  Positive charged surface: 388.908  Negative charged surface: 162.079  Volume: 310.75
  Hydrophobic surface: 450.627  Hydrophilic surface: 100.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.