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PUBCHEM-ZINC06452896

 MMsINC code: MMs03741544
Type: Neutral
Formula: C17H27N3OS
SMILES:   s1cc(nc1C1CCNCC1)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C17H27N3OS/c21-16(19-14-6-4-2-1-3-5-7-14)15-12-22-17(20-15)13-8-10-18-11-9-13/h12-14,18H,1-11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=82.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.489 g/mol  logS: -3.11587  SlogP: 3.4528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674175  Sterimol/B1: 2.28513  Sterimol/B2: 2.32954  Sterimol/B3: 4.9695
  Sterimol/B4: 6.82064  Sterimol/L: 16.9724 
 
 Surface and Volume Properties
  Accessible surface: 575.645  Positive charged surface: 423.121  Negative charged surface: 152.523  Volume: 317.75
  Hydrophobic surface: 504.001  Hydrophilic surface: 71.644
 
 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


MMs03741545
PUBCHEM-ZINC06452896