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PUBCHEM-ZINC05621839

 MMsINC code: MMs03326837
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nncn1-c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C20H17N5OS2/c1-14(28-20-24-21-13-25(20)16-10-6-3-7-11-16)18(26)23-19-22-17(12-27-19)15-8-4-2-5-9-15/h2-14H,1H3,(H,22,23,26)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -7.51458  SlogP: 4.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312144  Sterimol/B1: 2.34901  Sterimol/B2: 3.09601  Sterimol/B3: 5.39505
  Sterimol/B4: 6.89826  Sterimol/L: 20.6957 
 
 Surface and Volume Properties
  Accessible surface: 681.953  Positive charged surface: 353.423  Negative charged surface: 328.53  Volume: 369.625
  Hydrophobic surface: 539.306  Hydrophilic surface: 142.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.