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PUBCHEM-ZINC06761664

 MMsINC code: MMs03854996
Type: Neutral
Formula: C22H26FNO4S
SMILES:   s1cccc1CCCCC(=O)N1CC(OCC1)COc1cc(F)c(cc1)C(=O)C
InChI:   InChI=1/C22H26FNO4S/c1-16(25)20-9-8-17(13-21(20)23)28-15-18-14-24(10-11-27-18)22(26)7-3-2-5-19-6-4-12-29-19/h4,6,8-9,12-13,18H,2-3,5,7,10-11,14-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.517 g/mol  logS: -4.32207  SlogP: 4.10897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280499  Sterimol/B1: 2.85741  Sterimol/B2: 4.15946  Sterimol/B3: 4.20387
  Sterimol/B4: 5.20394  Sterimol/L: 25.5413 
 
 Surface and Volume Properties
  Accessible surface: 731.096  Positive charged surface: 463.146  Negative charged surface: 267.95  Volume: 396.125
  Hydrophobic surface: 649.869  Hydrophilic surface: 81.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.