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PUBCHEM-ZINC06188102

 MMsINC code: MMs03589331
Type: Neutral
Formula: C5H4N4OS2
SMILES:   S=C1NC(=O)NC=2NC(=S)NC1=2
InChI:   InChI=1/C5H4N4OS2/c10-4-7-2-1(3(11)9-4)6-5(12)8-2/h(H4,6,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.61483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.246 g/mol  logS: -3.46591  SlogP: -0.7266  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.19125e-07  Sterimol/B1: 2.33264  Sterimol/B2: 2.33363  Sterimol/B3: 4.32968
  Sterimol/B4: 4.72157  Sterimol/L: 11.2974 
 
 Surface and Volume Properties
  Accessible surface: 340.022  Positive charged surface: 148.655  Negative charged surface: 191.367  Volume: 150.875
  Hydrophobic surface: 8.11704  Hydrophilic surface: 331.90496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.