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PUBCHEM-ZINC06798173

 MMsINC code: MMs03864248
Type: Neutral
Formula: C20H17NO4S
SMILES:   S1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N(Cc2ccc(cc2)C)C1=O
InChI:   InChI=1/C20H17NO4S/c1-13-3-5-15(6-4-13)12-21-18(22)17(26-20(21)24)11-14-7-9-16(10-8-14)19(23)25-2/h3-11H,12H2,1-2H3/b17-11+

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Potential Energy
Epot(MMFF94)=67.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -5.60822  SlogP: 4.28452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588244  Sterimol/B1: 2.21741  Sterimol/B2: 2.48952  Sterimol/B3: 4.92867
  Sterimol/B4: 9.47105  Sterimol/L: 15.3502 
 
 Surface and Volume Properties
  Accessible surface: 606.061  Positive charged surface: 353.554  Negative charged surface: 252.507  Volume: 337.375
  Hydrophobic surface: 459.159  Hydrophilic surface: 146.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.