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PUBCHEM-ZINC05567169

 MMsINC code: MMs03308903
Type: Ionized
Formula: C6H11N6S2+
SMILES:   s1cc(nc1NC(=[NH2+])N)CSC(N)=N
InChI:   InChI=1/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-108.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.328 g/mol  logS: -2.83556  SlogP: -0.97813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423549  Sterimol/B1: 2.36922  Sterimol/B2: 2.75667  Sterimol/B3: 3.18435
  Sterimol/B4: 6.30599  Sterimol/L: 13.7848 
 
 Surface and Volume Properties
  Accessible surface: 437.033  Positive charged surface: 283.65  Negative charged surface: 153.383  Volume: 195.125
  Hydrophobic surface: 118.381  Hydrophilic surface: 318.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03308902
PUBCHEM-ZINC05567169