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ASINEX-ZINC00637693

 MMsINC code: MMs00144351
Type: Neutral
Formula: C22H19FN4O3S
SMILES:   S(CC(=O)c1ccccc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccc(F)cc1
InChI:   InChI=1/C22H19FN4O3S/c1-25-19-18(20(29)26(2)22(25)30)27(12-14-8-10-16(23)11-9-14)21(24-19)31-13-17(28)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.483 g/mol  logS: -6.4736  SlogP: 3.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545953  Sterimol/B1: 2.49358  Sterimol/B2: 3.23157  Sterimol/B3: 4.55292
  Sterimol/B4: 10.5523  Sterimol/L: 17.3782 
 
 Surface and Volume Properties
  Accessible surface: 684.379  Positive charged surface: 418.336  Negative charged surface: 266.043  Volume: 391.5
  Hydrophobic surface: 544.083  Hydrophilic surface: 140.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.