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ASINEX-ZINC00814615

 MMsINC code: MMs00177755
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC1OCCC1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C19H28N2O5S/c1-14-12-17(5-6-18(14)25-2)27(23,24)21-9-7-15(8-10-21)19(22)20-13-16-4-3-11-26-16/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -2.68574  SlogP: 1.69952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387973  Sterimol/B1: 2.07875  Sterimol/B2: 3.68211  Sterimol/B3: 4.52859
  Sterimol/B4: 7.64685  Sterimol/L: 21.0723 
 
 Surface and Volume Properties
  Accessible surface: 677.635  Positive charged surface: 501.98  Negative charged surface: 175.655  Volume: 369.125
  Hydrophobic surface: 572.835  Hydrophilic surface: 104.8
 
 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.