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PUBCHEM-ZINC04198792

 MMsINC code: MMs03098338
Type: Neutral
Formula: C4H4N2OS
SMILES:   s1cc(nc1N)C=O
InChI:   InChI=1/C4H4N2OS/c5-4-6-3(1-7)2-8-4/h1-2H,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.03748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.155 g/mol  logS: -0.73616  SlogP: 0.5378  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.53246e-07  Sterimol/B1: 2.18427  Sterimol/B2: 2.18572  Sterimol/B3: 2.64487
  Sterimol/B4: 5.03471  Sterimol/L: 9.26269 
 
 Surface and Volume Properties
  Accessible surface: 279.276  Positive charged surface: 149.68  Negative charged surface: 129.596  Volume: 104.25
  Hydrophobic surface: 115.515  Hydrophilic surface: 163.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.