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PUBCHEM-ZINC04681948

 MMsINC code: MMs03155477
Type: Neutral
Formula: C14H15NO4S
SMILES:   S(=O)(=O)(NCCC(OC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H15NO4S/c1-19-14(16)8-9-15-20(17,18)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,15H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=20.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.39083  SlogP: 1.6812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850798  Sterimol/B1: 2.84676  Sterimol/B2: 2.86496  Sterimol/B3: 4.71404
  Sterimol/B4: 7.81037  Sterimol/L: 15.1535 
 
 Surface and Volume Properties
  Accessible surface: 522.122  Positive charged surface: 304.028  Negative charged surface: 208.579  Volume: 261.125
  Hydrophobic surface: 395.147  Hydrophilic surface: 126.975
 
 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.