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ASINEX-ZINC04814790

 MMsINC code: MMs00372683
Type: Neutral
Formula: C17H18FN5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1CC)-c1ccccc1F)C)C
InChI:   InChI=1/C17H18FN5OS2/c1-4-23-14(12-7-5-6-8-13(12)18)21-22-17(23)26-11(3)15(24)20-16-19-10(2)9-25-16/h5-9,11H,4H2,1-3H3,(H,19,20,24)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.91678  SlogP: 4.25472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386431  Sterimol/B1: 2.53178  Sterimol/B2: 2.60022  Sterimol/B3: 4.9813
  Sterimol/B4: 6.05962  Sterimol/L: 21.095 
 
 Surface and Volume Properties
  Accessible surface: 639.538  Positive charged surface: 345.11  Negative charged surface: 294.428  Volume: 347
  Hydrophobic surface: 477.521  Hydrophilic surface: 162.017
 
 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.