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ASINEX-ZINC00859440

 MMsINC code: MMs00196574
Type: Neutral
Formula: C23H30N2O6S
SMILES:   S(=O)(=O)(NC(C(=O)N1CCOCCOCCOCC1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O6S/c1-19-7-9-21(10-8-19)32(27,28)24-22(20-5-3-2-4-6-20)23(26)25-11-13-29-15-17-31-18-16-30-14-12-25/h2-10,22,24H,11-18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.567 g/mol  logS: -4.10802  SlogP: 2.00212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136049  Sterimol/B1: 3.74527  Sterimol/B2: 3.97521  Sterimol/B3: 6.18166
  Sterimol/B4: 6.80853  Sterimol/L: 17.4833 
 
 Surface and Volume Properties
  Accessible surface: 670.551  Positive charged surface: 470.264  Negative charged surface: 200.287  Volume: 431.25
  Hydrophobic surface: 562.739  Hydrophilic surface: 107.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.