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PUBCHEM-ZINC05394738

 MMsINC code: MMs03257027
Type: Neutral
Formula: C8H8N4O2S2
SMILES:   s1cc(nc1N)CSC1=[NH+]C([O-])=CC(=O)N1
InChI:   InChI=1/C8H8N4O2S2/c9-7-10-4(2-15-7)3-16-8-11-5(13)1-6(14)12-8/h1-2H,3H2,(H2,9,10)(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-35.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.31 g/mol  logS: -3.02686  SlogP: -0.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070729  Sterimol/B1: 2.37362  Sterimol/B2: 3.50311  Sterimol/B3: 4.70711
  Sterimol/B4: 4.85073  Sterimol/L: 14.7104 
 
 Surface and Volume Properties
  Accessible surface: 437.652  Positive charged surface: 214.105  Negative charged surface: 223.548  Volume: 201.75
  Hydrophobic surface: 170.768  Hydrophilic surface: 266.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  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.