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ASINEX-ZINC04895161

 MMsINC code: MMs00397572
Type: Neutral
Formula: C21H22FN3OS
SMILES:   S(CC(=O)NCCCC)c1nc(nc2c1ccc(c2)C)-c1ccc(F)cc1
InChI:   InChI=1/C21H22FN3OS/c1-3-4-11-23-19(26)13-27-21-17-10-5-14(2)12-18(17)24-20(25-21)15-6-8-16(22)9-7-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=57.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.491 g/mol  logS: -8.13841  SlogP: 4.75272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813229  Sterimol/B1: 2.37501  Sterimol/B2: 2.51329  Sterimol/B3: 5.84836
  Sterimol/B4: 8.23831  Sterimol/L: 20.0101 
 
 Surface and Volume Properties
  Accessible surface: 684.83  Positive charged surface: 408.965  Negative charged surface: 265.071  Volume: 367.75
  Hydrophobic surface: 553.532  Hydrophilic surface: 131.298
 
 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.