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PUBCHEM-ZINC05903944

 MMsINC code: MMs03437334
Type: Neutral
Formula: C8H14N4S2
SMILES:   s1cc(nc1CN(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)

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Potential Energy
Epot(MMFF94)=14.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.36 g/mol  logS: -1.61142  SlogP: 1.86417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576982  Sterimol/B1: 2.64692  Sterimol/B2: 3.46288  Sterimol/B3: 3.83016
  Sterimol/B4: 4.8327  Sterimol/L: 14.4986 
 
 Surface and Volume Properties
  Accessible surface: 450.433  Positive charged surface: 320.45  Negative charged surface: 129.983  Volume: 212.375
  Hydrophobic surface: 272.456  Hydrophilic surface: 177.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03437335
PUBCHEM-ZINC05903944