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PUBCHEM-ZINC00363973

 MMsINC code: MMs02663409
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C15H15NO4S/c1-2-20-15(17)12-7-6-8-13(11-12)16-21(18,19)14-9-4-3-5-10-14/h3-11,16H,2H2,1H3

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Potential Energy
Epot(MMFF94)=45.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.75566  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130986  Sterimol/B1: 3.74788  Sterimol/B2: 3.98029  Sterimol/B3: 4.25776
  Sterimol/B4: 5.31063  Sterimol/L: 14.5082 
 
 Surface and Volume Properties
  Accessible surface: 531.117  Positive charged surface: 296.225  Negative charged surface: 234.892  Volume: 274.5
  Hydrophobic surface: 391.512  Hydrophilic surface: 139.605
 
 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.