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ENAMINE-ZINC03605563

 MMsINC code: MMs01522316
Type: Neutral
Formula: C22H25NO3S
SMILES:   S(CC(=O)N1CCC(CC1)Cc1ccccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C22H25NO3S/c24-22(16-27-19-6-7-20-21(15-19)26-13-12-25-20)23-10-8-18(9-11-23)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2

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Potential Energy
Epot(MMFF94)=92.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -5.49399  SlogP: 4.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272784  Sterimol/B1: 2.44751  Sterimol/B2: 2.98021  Sterimol/B3: 3.83711
  Sterimol/B4: 8.69266  Sterimol/L: 20.0904 
 
 Surface and Volume Properties
  Accessible surface: 661.751  Positive charged surface: 443.673  Negative charged surface: 218.078  Volume: 374.875
  Hydrophobic surface: 576.012  Hydrophilic surface: 85.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.