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PUBCHEM-ZINC05116831

 MMsINC code: MMs03204494
Type: Neutral
Formula: C5H4N4OS
SMILES:   S(O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C5H4N4OS/c10-11-5-3-4(7-1-6-3)8-2-9-5/h1-2,10H,(H,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.18 g/mol  logS: -2.71398  SlogP: 0.3523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0377617  Sterimol/B1: 2.33426  Sterimol/B2: 2.50234  Sterimol/B3: 2.97927
  Sterimol/B4: 6.36923  Sterimol/L: 9.63406 
 
 Surface and Volume Properties
  Accessible surface: 317.733  Positive charged surface: 206.795  Negative charged surface: 110.938  Volume: 131.25
  Hydrophobic surface: 145.574  Hydrophilic surface: 172.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.