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PUBCHEM-ZINC04926551

 MMsINC code: MMs03184565
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCCC)CCC(C)C)C
InChI:   InChI=1/C17H29N3O2S/c1-5-6-7-8-16(22)20(10-9-13(2)3)12-15(21)19-17-18-11-14(4)23-17/h11,13H,5-10,12H2,1-4H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=43.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -4.75252  SlogP: 3.84502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671595  Sterimol/B1: 2.41124  Sterimol/B2: 2.8066  Sterimol/B3: 4.63214
  Sterimol/B4: 10.5481  Sterimol/L: 18.3509 
 
 Surface and Volume Properties
  Accessible surface: 666.989  Positive charged surface: 469.171  Negative charged surface: 197.818  Volume: 347.625
  Hydrophobic surface: 512.513  Hydrophilic surface: 154.476
 
 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.