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PUBCHEM-ZINC05842282

 MMsINC code: MMs03411451
Type: Ionized
Formula: C6H16N3S+
SMILES:   S(CC([NH3+])CCC)C(N)=N
InChI:   InChI=1/C6H15N3S/c1-2-3-5(7)4-10-6(8)9/h5H,2-4,7H2,1H3,(H3,8,9)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-23.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.281 g/mol  logS: -1.82887  SlogP: 0.02367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534352  Sterimol/B1: 2.526  Sterimol/B2: 2.78504  Sterimol/B3: 2.89794
  Sterimol/B4: 4.40287  Sterimol/L: 13.5844 
 
 Surface and Volume Properties
  Accessible surface: 386.828  Positive charged surface: 299.471  Negative charged surface: 87.357  Volume: 168.25
  Hydrophobic surface: 163.891  Hydrophilic surface: 222.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03411450
PUBCHEM-ZINC05842282