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PUBCHEM-ZINC05838898

 MMsINC code: MMs03409589
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-/m0/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: 0.0534107  Sterimol/B1: 2.52619  Sterimol/B2: 2.78672  Sterimol/B3: 2.89662
  Sterimol/B4: 4.40438  Sterimol/L: 13.584 
 
 Surface and Volume Properties
  Accessible surface: 386.588  Positive charged surface: 298.59  Negative charged surface: 87.998  Volume: 168.5
  Hydrophobic surface: 163.517  Hydrophilic surface: 223.071
 
 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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MMs03409588
PUBCHEM-ZINC05838898