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PUBCHEM-ZINC05967954

 MMsINC code: MMs03467619
Type: Ionized
Formula: C9H18N6S2+2
SMILES:   s1c(cnc1C[NH+](C)C)CSC(NC(=[NH2+])N)=N
InChI:   InChI=1/C9H16N6S2/c1-15(2)4-7-13-3-6(17-7)5-16-9(12)14-8(10)11/h3H,4-5H2,1-2H3,(H5,10,11,12,14)/p+2

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Potential Energy
Epot(MMFF94)=-85.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.417 g/mol  logS: -1.99193  SlogP: -1.84823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253773  Sterimol/B1: 2.90591  Sterimol/B2: 3.25403  Sterimol/B3: 3.43693
  Sterimol/B4: 4.90913  Sterimol/L: 17.02 
 
 Surface and Volume Properties
  Accessible surface: 527.428  Positive charged surface: 410.686  Negative charged surface: 116.741  Volume: 252.25
  Hydrophobic surface: 241.855  Hydrophilic surface: 285.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03467618
PUBCHEM-ZINC05967954