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PUBCHEM-ZINC01050247

 MMsINC code: MMs02760997
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)N1CCCCC1c1cccnc1
InChI:   InChI=1/C22H27N3O3S/c26-22(25-16-5-2-8-21(25)19-7-6-13-23-17-19)18-9-11-20(12-10-18)29(27,28)24-14-3-1-4-15-24/h6-7,9-13,17,21H,1-5,8,14-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -3.35664  SlogP: 3.7191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612485  Sterimol/B1: 2.61429  Sterimol/B2: 2.98819  Sterimol/B3: 5.26316
  Sterimol/B4: 8.00998  Sterimol/L: 17.6083 
 
 Surface and Volume Properties
  Accessible surface: 656.728  Positive charged surface: 460.783  Negative charged surface: 195.945  Volume: 387.625
  Hydrophobic surface: 575.547  Hydrophilic surface: 81.181
 
 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.