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PUBCHEM-ZINC03073609

 MMsINC code: MMs02989600
Type: Neutral
Formula: C14H15NO6S
SMILES:   s1c(C(=O)C)c(C)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C14H15NO6S/c1-4-21-14(20)11-7(2)12(8(3)16)22-13(11)15-9(17)5-6-10(18)19/h5-6H,4H2,1-3H3,(H,15,17)(H,18,19)/b6-5+

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Potential Energy
Epot(MMFF94)=56.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.341 g/mol  logS: -3.38824  SlogP: 2.01512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455855  Sterimol/B1: 2.1051  Sterimol/B2: 2.5323  Sterimol/B3: 4.74635
  Sterimol/B4: 11.3058  Sterimol/L: 15.2991 
 
 Surface and Volume Properties
  Accessible surface: 565.706  Positive charged surface: 310.395  Negative charged surface: 255.311  Volume: 282.875
  Hydrophobic surface: 339.376  Hydrophilic surface: 226.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02989601
PUBCHEM-ZINC03073609