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PUBCHEM-ZINC03121546

 MMsINC code: MMs02996431
Type: Neutral
Formula: C14H14N4OS
SMILES:   S(CC(=O)N\N=C\c1ccccc1)c1ncnc(c1)C
InChI:   InChI=1/C14H14N4OS/c1-11-7-14(16-10-15-11)20-9-13(19)18-17-8-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,19)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.359 g/mol  logS: -4.1135  SlogP: 2.02742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00323423  Sterimol/B1: 2.37554  Sterimol/B2: 2.51203  Sterimol/B3: 3.37001
  Sterimol/B4: 5.1531  Sterimol/L: 19.8504 
 
 Surface and Volume Properties
  Accessible surface: 556.906  Positive charged surface: 347.649  Negative charged surface: 209.257  Volume: 269.75
  Hydrophobic surface: 382.188  Hydrophilic surface: 174.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.