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PUBCHEM-ZINC05903944

 MMsINC code: MMs03437335
Type: Ionized
Formula: C8H15N4S2+
SMILES:   s1cc(nc1C[NH+](C)C)CSC(N)=N
InChI:   InChI=1/C8H14N4S2/c1-12(2)3-7-11-6(4-13-7)5-14-8(9)10/h4H,3,5H2,1-2H3,(H3,9,10)/p+1

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Potential Energy
Epot(MMFF94)=-15.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.368 g/mol  logS: -1.58703  SlogP: 0.44707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704392  Sterimol/B1: 2.04115  Sterimol/B2: 3.01195  Sterimol/B3: 4.82917
  Sterimol/B4: 5.55843  Sterimol/L: 14.6146 
 
 Surface and Volume Properties
  Accessible surface: 463.343  Positive charged surface: 331.969  Negative charged surface: 131.374  Volume: 219
  Hydrophobic surface: 241.543  Hydrophilic surface: 221.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03437334
PUBCHEM-ZINC05903944