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PUBCHEM-ZINC00421273

 MMsINC code: MMs02680819
Type: Neutral
Formula: C17H12N6OS
SMILES:   s1cc(nc1NC(=O)c1ccc(-n2nnnc2)cc1)-c1ccccc1
InChI:   InChI=1/C17H12N6OS/c24-16(13-6-8-14(9-7-13)23-11-18-21-22-23)20-17-19-15(10-25-17)12-4-2-1-3-5-12/h1-11H,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.39 g/mol  logS: -4.88987  SlogP: 3.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34617e-07  Sterimol/B1: 2.18489  Sterimol/B2: 2.18511  Sterimol/B3: 3.24773
  Sterimol/B4: 6.18809  Sterimol/L: 19.9817 
 
 Surface and Volume Properties
  Accessible surface: 578.298  Positive charged surface: 252.957  Negative charged surface: 291.232  Volume: 309
  Hydrophobic surface: 471.281  Hydrophilic surface: 107.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.