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PUBCHEM-ZINC02764115

 MMsINC code: MMs02919535
Type: Neutral
Formula: C15H19NO5S
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C15H19NO5S/c1-5-10-9(4)22-14(13(10)15(20)21-8(2)3)16-11(17)6-7-12(18)19/h6-8H,5H2,1-4H3,(H,16,17)(H,18,19)/b7-6+

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Potential Energy
Epot(MMFF94)=43.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -4.07887  SlogP: 2.76339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587493  Sterimol/B1: 2.20088  Sterimol/B2: 4.71575  Sterimol/B3: 4.75387
  Sterimol/B4: 8.24765  Sterimol/L: 16.1084 
 
 Surface and Volume Properties
  Accessible surface: 584.104  Positive charged surface: 334.761  Negative charged surface: 249.343  Volume: 300.5
  Hydrophobic surface: 357.652  Hydrophilic surface: 226.452
 
 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


MMs02919536
PUBCHEM-ZINC02764115