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ASINEX-ZINC04860623

 MMsINC code: MMs00387388
Type: Neutral
Formula: C20H17FN4O3S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1Cc1occc1)-c1ccoc1C
InChI:   InChI=1/C20H17FN4O3S/c1-13-17(7-9-27-13)19-23-24-20(25(19)11-16-6-3-8-28-16)29-12-18(26)22-15-5-2-4-14(21)10-15/h2-10H,11-12H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7586 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: 0.0532885  Sterimol/B1: 2.07164  Sterimol/B2: 2.13537  Sterimol/B3: 6.08873
  Sterimol/B4: 7.97263  Sterimol/L: 19.4648 
 
 Surface and Volume Properties
  Accessible surface: 665.996  Positive charged surface: 333.602  Negative charged surface: 332.394  Volume: 366.25
  Hydrophobic surface: 543.433  Hydrophilic surface: 122.563
 
 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.