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PUBCHEM-ZINC05670262

 MMsINC code: MMs03341668
Type: Ionized
Formula: C7H15N5S2+2
SMILES:   s1cc(nc1NC(=[NH2+])N)CSCC[NH3+]
InChI:   InChI=1/C7H13N5S2/c8-1-2-13-3-5-4-14-7(11-5)12-6(9)10/h4H,1-3,8H2,(H4,9,10,11,12)/p+2

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Potential Energy
Epot(MMFF94)=-60.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.364 g/mol  logS: -1.96725  SlogP: -1.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268596  Sterimol/B1: 2.46051  Sterimol/B2: 2.90176  Sterimol/B3: 3.22272
  Sterimol/B4: 7.11094  Sterimol/L: 14.4132 
 
 Surface and Volume Properties
  Accessible surface: 465.082  Positive charged surface: 342.625  Negative charged surface: 122.457  Volume: 210.75
  Hydrophobic surface: 192.512  Hydrophilic surface: 272.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs03341667
PUBCHEM-ZINC05670262