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PUBCHEM-ZINC06161146

 MMsINC code: MMs03572411
Type: Neutral
Formula: C5H5N5OS
SMILES:   S=C1N=C(N)c2[nH]cnc2N1O
InChI:   InChI=1/C5H5N5OS/c6-3-2-4(8-1-7-2)10(11)5(12)9-3/h1,11H,(H,7,8)(H2,6,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.195 g/mol  logS: -2.24541  SlogP: -0.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.03486e-07  Sterimol/B1: 2.31924  Sterimol/B2: 2.33074  Sterimol/B3: 2.33526
  Sterimol/B4: 6.60022  Sterimol/L: 9.89345 
 
 Surface and Volume Properties
  Accessible surface: 327.52  Positive charged surface: 183.828  Negative charged surface: 143.692  Volume: 143.25
  Hydrophobic surface: 61.3769  Hydrophilic surface: 266.1431
 
 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.