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ASINEX-ZINC04511234

 MMsINC code: MMs00345888
Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)CC)c1ccc(OC)cc1
InChI:   InChI=1/C15H22N2O4S/c1-3-17(12-15(18)16-10-4-5-11-16)22(19,20)14-8-6-13(21-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.29499  SlogP: 1.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780179  Sterimol/B1: 2.18606  Sterimol/B2: 2.44348  Sterimol/B3: 5.718
  Sterimol/B4: 6.93206  Sterimol/L: 17.2987 
 
 Surface and Volume Properties
  Accessible surface: 565.145  Positive charged surface: 392.752  Negative charged surface: 172.394  Volume: 303.875
  Hydrophobic surface: 456.092  Hydrophilic surface: 109.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.