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PUBCHEM-ZINC05445097

 MMsINC code: MMs03271433
Type: Neutral
Formula: C18H19N5OS2
SMILES:   s1cccc1/C(=N\NC(=O)CSc1nnc(n1CC)-c1ccccc1)/C
InChI:   InChI=1/C18H19N5OS2/c1-3-23-17(14-8-5-4-6-9-14)21-22-18(23)26-12-16(24)20-19-13(2)15-10-7-11-25-15/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.516 g/mol  logS: -6.80594  SlogP: 3.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130883  Sterimol/B1: 2.18301  Sterimol/B2: 2.43114  Sterimol/B3: 3.96858
  Sterimol/B4: 8.18571  Sterimol/L: 19.7406 
 
 Surface and Volume Properties
  Accessible surface: 659.305  Positive charged surface: 351.058  Negative charged surface: 308.247  Volume: 354.75
  Hydrophobic surface: 513.353  Hydrophilic surface: 145.952
 
 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.