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PUBCHEM-ZINC02168524

 MMsINC code: MMs02879523
Type: Neutral
Formula: C8H12N6S2
SMILES:   S=C(Nc1ccc(NC(=S)NN)cc1)NN
InChI:   InChI=1/C8H12N6S2/c9-13-7(15)11-5-1-2-6(4-3-5)12-8(16)14-10/h1-4H,9-10H2,(H2,11,13,15)(H2,12,14,16)

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Potential Energy
Epot(MMFF94)=130.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.358 g/mol  logS: -3.71348  SlogP: 0.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317024  Sterimol/B1: 3.09311  Sterimol/B2: 3.86942  Sterimol/B3: 4.05324
  Sterimol/B4: 4.82765  Sterimol/L: 15.5405 
 
 Surface and Volume Properties
  Accessible surface: 459.017  Positive charged surface: 259.099  Negative charged surface: 199.918  Volume: 218.875
  Hydrophobic surface: 115.775  Hydrophilic surface: 343.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.