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PUBCHEM-ZINC05978579

 MMsINC code: MMs03473934
Type: Neutral
Formula: C16H27N3OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)NC1CCCCCC1
InChI:   InChI=1/C16H27N3OS/c1-2-3-10-13(17)16-19-14(11-21-16)15(20)18-12-8-6-4-5-7-9-12/h11-13H,2-10,17H2,1H3,(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.478 g/mol  logS: -3.59608  SlogP: 3.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436052  Sterimol/B1: 2.37359  Sterimol/B2: 3.10754  Sterimol/B3: 3.71229
  Sterimol/B4: 7.34471  Sterimol/L: 18.1931 
 
 Surface and Volume Properties
  Accessible surface: 600.817  Positive charged surface: 427.968  Negative charged surface: 172.849  Volume: 313.5
  Hydrophobic surface: 479.443  Hydrophilic surface: 121.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.