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MAYBRIDGE-ZINC00121482

 MMsINC code: MMs02135380
Type: Neutral
Formula: C8H8N4OS2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NN
InChI:   InChI=1/C8H8N4OS2/c1-4-10-6(3-14-4)8-11-5(2-15-8)7(13)12-9/h2-3H,9H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=67.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.311 g/mol  logS: -2.15586  SlogP: 1.17852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00875965  Sterimol/B1: 2.17603  Sterimol/B2: 2.50834  Sterimol/B3: 2.53047
  Sterimol/B4: 6.89055  Sterimol/L: 12.7361 
 
 Surface and Volume Properties
  Accessible surface: 428.607  Positive charged surface: 211.685  Negative charged surface: 216.922  Volume: 196.75
  Hydrophobic surface: 263.27  Hydrophilic surface: 165.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.