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PUBCHEM-ZINC05605855

 MMsINC code: MMs03322754
Type: Neutral
Formula: C8H8N8OS
SMILES:   S\C(=N/N=C/c1nc2c(nc1)NC(=NC2=O)N)\N
InChI:   InChI=1/C8H8N8OS/c9-7-14-5-4(6(17)15-7)13-3(1-11-5)2-12-16-8(10)18/h1-2H,(H3,10,16,18)(H3,9,11,14,15,17)/b12-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.273 g/mol  logS: -1.87003  SlogP: -1.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.28548e-08  Sterimol/B1: 2.18371  Sterimol/B2: 2.18629  Sterimol/B3: 2.49325
  Sterimol/B4: 6.62396  Sterimol/L: 15.4672 
 
 Surface and Volume Properties
  Accessible surface: 452.779  Positive charged surface: 299.421  Negative charged surface: 153.358  Volume: 215.875
  Hydrophobic surface: 82.4043  Hydrophilic surface: 370.3747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.