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CHEMBRIDGE-ZINC00446109

 MMsINC code: MMs00617476
Type: Neutral
Formula: C8H9N3OS3
SMILES:   S1CCN=C1SCC(=O)Nc1sccn1
InChI:   InChI=1/C8H9N3OS3/c12-6(11-7-9-1-3-13-7)5-15-8-10-2-4-14-8/h1,3H,2,4-5H2,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.378 g/mol  logS: -3.72898  SlogP: 1.9176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114596  Sterimol/B1: 2.38162  Sterimol/B2: 2.38248  Sterimol/B3: 3.18881
  Sterimol/B4: 4.63579  Sterimol/L: 16.0637 
 
 Surface and Volume Properties
  Accessible surface: 460.868  Positive charged surface: 269.072  Negative charged surface: 191.796  Volume: 212.625
  Hydrophobic surface: 291.743  Hydrophilic surface: 169.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.