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PUBCHEM-ZINC06047195

 MMsINC code: MMs03513226
Type: Neutral
Formula: C17H15NO5S
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C17H15NO5S/c1-2-23-17(22)15-12(11-6-4-3-5-7-11)10-24-16(15)18-13(19)8-9-14(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21)/b9-8+

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Potential Energy
Epot(MMFF94)=56.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -5.18896  SlogP: 3.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540604  Sterimol/B1: 2.27107  Sterimol/B2: 2.49714  Sterimol/B3: 4.77738
  Sterimol/B4: 9.15254  Sterimol/L: 18.3245 
 
 Surface and Volume Properties
  Accessible surface: 599.797  Positive charged surface: 316.726  Negative charged surface: 283.071  Volume: 308.625
  Hydrophobic surface: 408.429  Hydrophilic surface: 191.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03513227
PUBCHEM-ZINC06047195