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ASINEX-ZINC00890145

 MMsINC code: MMs00209225
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCCCC1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-16-18-8-4-3-7-17(18)15-21(24)22(25)23-13-5-2-6-14-23/h3-4,7-12,21H,2,5-6,13-16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.12132  SlogP: 3.08967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109348  Sterimol/B1: 2.2269  Sterimol/B2: 3.0419  Sterimol/B3: 5.37258
  Sterimol/B4: 9.5455  Sterimol/L: 16.0147 
 
 Surface and Volume Properties
  Accessible surface: 600.221  Positive charged surface: 401.495  Negative charged surface: 198.727  Volume: 380.625
  Hydrophobic surface: 528  Hydrophilic surface: 72.221
 
 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.