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ENAMINE-ZINC05262018

 MMsINC code: MMs01603333
Type: Neutral
Formula: C15H19NO5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccccc1C(OCC(=O)C)=O
InChI:   InChI=1/C15H19NO5S/c1-12(17)11-21-15(18)13-7-3-4-8-14(13)22(19,20)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=45.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -2.77303  SlogP: 1.607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575571  Sterimol/B1: 2.37799  Sterimol/B2: 3.56101  Sterimol/B3: 3.59285
  Sterimol/B4: 7.83735  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 547.292  Positive charged surface: 350.162  Negative charged surface: 197.13  Volume: 291.125
  Hydrophobic surface: 442.161  Hydrophilic surface: 105.131
 
 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.