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ASINEX-ZINC00812353

 MMsINC code: MMs00175997
Type: Neutral
Formula: C21H20FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C21H20FN3O4S/c1-29-19-8-6-18(7-9-19)25(30(27,28)20-10-4-17(22)5-11-20)15-21(26)24-14-16-3-2-12-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=88.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.472 g/mol  logS: -4.14999  SlogP: 3.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823451  Sterimol/B1: 2.33983  Sterimol/B2: 4.13827  Sterimol/B3: 4.1428
  Sterimol/B4: 12.2288  Sterimol/L: 17.2535 
 
 Surface and Volume Properties
  Accessible surface: 683.671  Positive charged surface: 430.331  Negative charged surface: 253.34  Volume: 381.25
  Hydrophobic surface: 566.887  Hydrophilic surface: 116.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.