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APOLLO-ZINC02577861

 MMsINC code: MMs00055317
Type: Neutral
Formula: C4H4N2OS
SMILES:   s1c(cnc1N)C=O
InChI:   InChI=1/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.27973 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: 2.10081e-07  Sterimol/B1: 2.1827  Sterimol/B2: 2.1873  Sterimol/B3: 2.39134
  Sterimol/B4: 4.61134  Sterimol/L: 9.35879 
 
 Surface and Volume Properties
  Accessible surface: 274.875  Positive charged surface: 166.11  Negative charged surface: 108.766  Volume: 105.375
  Hydrophobic surface: 112.84  Hydrophilic surface: 162.035
 
 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.