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PUBCHEM-ZINC05818587

 MMsINC code: MMs03397717
Type: Neutral
Formula: C16H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)\C=C/c1ccccc1
InChI:   InChI=1/C16H15NO4S/c1-21-16(18)14-7-9-15(10-8-14)17-22(19,20)12-11-13-5-3-2-4-6-13/h2-12,17H,1H3/b12-11-

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Potential Energy
Epot(MMFF94)=84.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.365 g/mol  logS: -3.64506  SlogP: 2.8858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103067  Sterimol/B1: 3.00144  Sterimol/B2: 3.81043  Sterimol/B3: 4.08935
  Sterimol/B4: 6.93696  Sterimol/L: 15.249 
 
 Surface and Volume Properties
  Accessible surface: 541.554  Positive charged surface: 324.496  Negative charged surface: 217.058  Volume: 284.75
  Hydrophobic surface: 433.074  Hydrophilic surface: 108.48
 
 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.