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ASINEX-ZINC01363821

 MMsINC code: MMs00247748
Type: Neutral
Formula: C20H21FN6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(F)cc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H21FN6O3S/c21-17-5-3-15(4-6-17)12-22-20(28)16-2-1-11-26(13-16)31(29,30)19-9-7-18(8-10-19)27-14-23-24-25-27/h3-10,14,16H,1-2,11-13H2,(H,22,28)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.491 g/mol  logS: -3.5112  SlogP: 1.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110156  Sterimol/B1: 3.89464  Sterimol/B2: 4.61887  Sterimol/B3: 5.81959
  Sterimol/B4: 6.85152  Sterimol/L: 16.27 
 
 Surface and Volume Properties
  Accessible surface: 681.791  Positive charged surface: 353.271  Negative charged surface: 294.248  Volume: 384.375
  Hydrophobic surface: 533.911  Hydrophilic surface: 147.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.