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ASINEX-ZINC04116961

 MMsINC code: MMs00304887
Type: Neutral
Formula: C7H8N4S2
SMILES:   s1c(-c2nc(sc2)N)c(nc1N)C
InChI:   InChI=1/C7H8N4S2/c1-3-5(13-7(9)10-3)4-2-12-6(8)11-4/h2H,1H3,(H2,8,11)(H2,9,10)

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Potential Energy
Epot(MMFF94)=10.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.301 g/mol  logS: -2.44675  SlogP: 1.73942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910835  Sterimol/B1: 2.18617  Sterimol/B2: 2.30502  Sterimol/B3: 2.51208
  Sterimol/B4: 6.47327  Sterimol/L: 12.7528 
 
 Surface and Volume Properties
  Accessible surface: 383.983  Positive charged surface: 221.755  Negative charged surface: 162.228  Volume: 177.25
  Hydrophobic surface: 200.093  Hydrophilic surface: 183.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.