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PUBCHEM-ZINC04457270

 MMsINC code: MMs03121947
Type: Neutral
Formula: C22H20FN3O2S
SMILES:   s1cc(nc1CN(Cc1ccc(F)cc1)CCc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H20FN3O2S/c23-17-7-5-15(6-8-17)12-26(13-21-25-20(14-29-21)22(27)28)10-9-16-11-24-19-4-2-1-3-18(16)19/h1-8,11,14,24H,9-10,12-13H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -4.26225  SlogP: 5.23937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059356  Sterimol/B1: 2.62684  Sterimol/B2: 3.38992  Sterimol/B3: 4.10865
  Sterimol/B4: 10.6769  Sterimol/L: 16.6699 
 
 Surface and Volume Properties
  Accessible surface: 642.166  Positive charged surface: 343.513  Negative charged surface: 294.679  Volume: 373.125
  Hydrophobic surface: 466.012  Hydrophilic surface: 176.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.