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PUBCHEM-ZINC05744119

 MMsINC code: MMs03368659
Type: Ionized
Formula: C17H28N5OS+
SMILES:   S(CC(=O)N1CCCCC1)c1nc(cc(n1)N1CC[NH+](CC1)C)C
InChI:   InChI=1/C17H27N5OS/c1-14-12-15(21-10-8-20(2)9-11-21)19-17(18-14)24-13-16(23)22-6-4-3-5-7-22/h12H,3-11,13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=51.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -3.30601  SlogP: 0.22432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335322  Sterimol/B1: 2.09528  Sterimol/B2: 3.53494  Sterimol/B3: 3.59527
  Sterimol/B4: 8.06588  Sterimol/L: 18.9221 
 
 Surface and Volume Properties
  Accessible surface: 646.181  Positive charged surface: 523.448  Negative charged surface: 122.733  Volume: 352.75
  Hydrophobic surface: 493.93  Hydrophilic surface: 152.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03368658
PUBCHEM-ZINC05744119