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ASINEX-ZINC00667521

 MMsINC code: MMs00147224
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C21H26N2O5S/c1-23(15-17-6-3-2-4-7-17)29(25,26)20-11-9-18(10-12-20)28-16-21(24)22-14-19-8-5-13-27-19/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -3.98431  SlogP: 2.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216965  Sterimol/B1: 2.13194  Sterimol/B2: 3.7063  Sterimol/B3: 3.97974
  Sterimol/B4: 6.51453  Sterimol/L: 24.0162 
 
 Surface and Volume Properties
  Accessible surface: 719.732  Positive charged surface: 480.159  Negative charged surface: 239.573  Volume: 390.875
  Hydrophobic surface: 599.012  Hydrophilic surface: 120.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.