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PUBCHEM-ZINC05544411

 MMsINC code: MMs03303098
Type: Neutral
Formula: C6H6N6S
SMILES:   S(C(N)=N)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H6N6S/c7-6(8)13-5-3-4(10-1-9-3)11-2-12-5/h1-2H,(H3,7,8)(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.222 g/mol  logS: -3.33988  SlogP: 0.33847  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35293e-06  Sterimol/B1: 2.17157  Sterimol/B2: 2.19843  Sterimol/B3: 3.15517
  Sterimol/B4: 5.06493  Sterimol/L: 11.7381 
 
 Surface and Volume Properties
  Accessible surface: 355.952  Positive charged surface: 262.812  Negative charged surface: 93.1405  Volume: 161.125
  Hydrophobic surface: 96.6766  Hydrophilic surface: 259.2754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.