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PUBCHEM-ZINC04978428

 MMsINC code: MMs03187341
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H17NO4S/c1-8-5-9(2)12(10(3)6-8)18(16,17)13(4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=70.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.08914  SlogP: 1.31696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19882  Sterimol/B1: 2.63514  Sterimol/B2: 3.87536  Sterimol/B3: 4.81888
  Sterimol/B4: 5.49715  Sterimol/L: 11.91 
 
 Surface and Volume Properties
  Accessible surface: 444.339  Positive charged surface: 285.726  Negative charged surface: 158.613  Volume: 243.875
  Hydrophobic surface: 319.048  Hydrophilic surface: 125.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03187342
PUBCHEM-ZINC04978428