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ASINEX-ZINC04860637

 MMsINC code: MMs00387396
Type: Neutral
Formula: C20H17FN4O3S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1Cc1occc1)-c1ccoc1C
InChI:   InChI=1/C20H17FN4O3S/c1-13-15(8-10-27-13)19-23-24-20(25(19)11-14-5-4-9-28-14)29-12-18(26)22-17-7-3-2-6-16(17)21/h2-10H,11-12H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -7.90911  SlogP: 4.62412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507895  Sterimol/B1: 2.19769  Sterimol/B2: 2.22001  Sterimol/B3: 5.82881
  Sterimol/B4: 8.26914  Sterimol/L: 19.4893 
 
 Surface and Volume Properties
  Accessible surface: 667.7  Positive charged surface: 338.445  Negative charged surface: 329.255  Volume: 367.25
  Hydrophobic surface: 545.88  Hydrophilic surface: 121.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.