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ASINEX-ZINC04161397

 MMsINC code: MMs00312623
Type: Neutral
Formula: C17H20N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CCCC)-c1ccncc1)C
InChI:   InChI=1/C17H20N6OS2/c1-3-4-9-23-15(13-5-7-18-8-6-13)21-22-17(23)26-11-14(24)20-16-19-12(2)10-25-16/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.52 g/mol  logS: -5.75344  SlogP: 3.90232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163249  Sterimol/B1: 2.21433  Sterimol/B2: 2.41478  Sterimol/B3: 3.91058
  Sterimol/B4: 9.64647  Sterimol/L: 20.2449 
 
 Surface and Volume Properties
  Accessible surface: 667.596  Positive charged surface: 428.339  Negative charged surface: 239.257  Volume: 354.625
  Hydrophobic surface: 487.702  Hydrophilic surface: 179.894
 
 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.