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ASINEX-ZINC00922165

 MMsINC code: MMs00221712
Type: Neutral
Formula: C21H19F2N3OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(nc2c1cc(F)cc2)-c1ccc(F)cc1
InChI:   InChI=1/C21H19F2N3OS/c22-15-6-4-14(5-7-15)20-24-18-9-8-16(23)12-17(18)21(25-20)28-13-19(27)26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.465 g/mol  logS: -7.56343  SlogP: 4.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021883  Sterimol/B1: 2.88256  Sterimol/B2: 3.23131  Sterimol/B3: 5.03205
  Sterimol/B4: 9.44466  Sterimol/L: 16.214 
 
 Surface and Volume Properties
  Accessible surface: 633.923  Positive charged surface: 354.022  Negative charged surface: 268.83  Volume: 359.125
  Hydrophobic surface: 544.399  Hydrophilic surface: 89.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.