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ASINEX-ZINC04736299

 MMsINC code: MMs00368017
Type: Neutral
Formula: C17H18FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnc(n1CC)-c1cc(F)ccc1)C
InChI:   InChI=1/C17H18FN5OS2/c1-4-23-15(12-6-5-7-13(18)8-12)21-22-17(23)25-9-14(24)20-16-19-10(2)11(3)26-16/h5-8H,4,9H2,1-3H3,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.90296  SlogP: 4.17464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973677  Sterimol/B1: 2.14791  Sterimol/B2: 2.51726  Sterimol/B3: 3.67457
  Sterimol/B4: 6.80264  Sterimol/L: 21.1466 
 
 Surface and Volume Properties
  Accessible surface: 641.557  Positive charged surface: 359.226  Negative charged surface: 282.331  Volume: 344
  Hydrophobic surface: 484.95  Hydrophilic surface: 156.607
 
 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.