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PUBCHEM-ZINC04766187

 MMsINC code: MMs03168368
Type: Neutral
Formula: C22H33NO3S
SMILES:   S1CC(N(C(=O)CCCCCC)C1CCc1ccccc1)C(OC(C)C)=O
InChI:   InChI=1/C22H33NO3S/c1-4-5-6-10-13-20(24)23-19(22(25)26-17(2)3)16-27-21(23)15-14-18-11-8-7-9-12-18/h7-9,11-12,17,19,21H,4-6,10,13-16H2,1-3H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.576 g/mol  logS: -6.04231  SlogP: 4.81127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115328  Sterimol/B1: 2.06837  Sterimol/B2: 4.33479  Sterimol/B3: 4.54284
  Sterimol/B4: 11.7244  Sterimol/L: 16.7963 
 
 Surface and Volume Properties
  Accessible surface: 717.447  Positive charged surface: 487.835  Negative charged surface: 229.613  Volume: 401.125
  Hydrophobic surface: 587.601  Hydrophilic surface: 129.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.