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ASINEX-ZINC00886877

 MMsINC code: MMs00208303
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccc(cc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O5S/c1-3-28-19-10-12-21(13-11-19)30(26,27)24(18-8-6-17(2)7-9-18)16-22(25)23-15-20-5-4-14-29-20/h6-13,20H,3-5,14-16H2,1-2H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.8414  SlogP: 2.88422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064892  Sterimol/B1: 2.54601  Sterimol/B2: 2.96874  Sterimol/B3: 5.40986
  Sterimol/B4: 12.382  Sterimol/L: 19.2559 
 
 Surface and Volume Properties
  Accessible surface: 741.358  Positive charged surface: 501.618  Negative charged surface: 239.74  Volume: 409.5
  Hydrophobic surface: 618.206  Hydrophilic surface: 123.152
 
 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.