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PUBCHEM-ZINC00746022

 MMsINC code: MMs02736458
Type: Neutral
Formula: C22H25FN2O2S
SMILES:   S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H25FN2O2S/c1-2-7-20(26)25-19(15-28-22(25)17-10-6-11-18(23)14-17)21(27)24-13-12-16-8-4-3-5-9-16/h3-6,8-11,14,19,22H,2,7,12-13,15H2,1H3,(H,24,27)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.518 g/mol  logS: -5.46774  SlogP: 4.02277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177296  Sterimol/B1: 2.41169  Sterimol/B2: 3.09563  Sterimol/B3: 7.2536
  Sterimol/B4: 7.98886  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 676.783  Positive charged surface: 417.695  Negative charged surface: 259.089  Volume: 383
  Hydrophobic surface: 571.638  Hydrophilic surface: 105.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.