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PUBCHEM-ZINC05592165

 MMsINC code: MMs03316335
Type: Neutral
Formula: C14H15NO4S
SMILES:   S(=O)(=O)(NCC(OCC)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H15NO4S/c1-2-19-14(16)10-15-20(17,18)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,15H,2,10H2,1H3

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Potential Energy
Epot(MMFF94)=37.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.83612  SlogP: 1.6812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1505  Sterimol/B1: 2.44474  Sterimol/B2: 4.69202  Sterimol/B3: 4.87613
  Sterimol/B4: 6.2973  Sterimol/L: 14.401 
 
 Surface and Volume Properties
  Accessible surface: 519.582  Positive charged surface: 288.116  Negative charged surface: 223.887  Volume: 261.5
  Hydrophobic surface: 376.867  Hydrophilic surface: 142.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.