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PUBCHEM-ZINC04605838

 MMsINC code: MMs03140828
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C18H31N3O2S/c1-4-7-10-17(22)21(12-9-6-3)13-16-20-15(14-24-16)18(23)19-11-8-5-2/h14H,4-13H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=21.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -3.75349  SlogP: 4.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748529  Sterimol/B1: 2.32836  Sterimol/B2: 4.8843  Sterimol/B3: 6.11312
  Sterimol/B4: 8.43987  Sterimol/L: 19.3889 
 
 Surface and Volume Properties
  Accessible surface: 706.392  Positive charged surface: 507.688  Negative charged surface: 198.704  Volume: 366.25
  Hydrophobic surface: 558.192  Hydrophilic surface: 148.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.