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MAYBRIDGE-ZINC04324085

 MMsINC code: MMs02166314
Type: Neutral
Formula: C11H11NO5S
SMILES:   s1cc(C)c(NC(=O)\C=C/C(O)=O)c1C(OC)=O
InChI:   InChI=1/C11H11NO5S/c1-6-5-18-10(11(16)17-2)9(6)12-7(13)3-4-8(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/b4-3-

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Potential Energy
Epot(MMFF94)=73.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.4375  SlogP: 1.42242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138585  Sterimol/B1: 2.54124  Sterimol/B2: 3.34432  Sterimol/B3: 4.02174
  Sterimol/B4: 7.30642  Sterimol/L: 13.1928 
 
 Surface and Volume Properties
  Accessible surface: 469.096  Positive charged surface: 273.445  Negative charged surface: 195.651  Volume: 227.75
  Hydrophobic surface: 326.047  Hydrophilic surface: 143.049
 
 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: no related molecules available.