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PUBCHEM-ZINC04977947

 MMsINC code: MMs03187272
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C21H26N2O4S/c24-21(23-18-8-4-5-9-18)16-27-19-10-12-20(13-11-19)28(25,26)22-15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,18,22H,4-5,8-9,14-16H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.2311  SlogP: 2.64517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416999  Sterimol/B1: 2.55849  Sterimol/B2: 3.61585  Sterimol/B3: 4.09731
  Sterimol/B4: 10.3796  Sterimol/L: 18.7301 
 
 Surface and Volume Properties
  Accessible surface: 715.419  Positive charged surface: 437.482  Negative charged surface: 277.936  Volume: 382.625
  Hydrophobic surface: 580.997  Hydrophilic surface: 134.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.