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ENAMINE-ZINC05686605

 MMsINC code: MMs01632701
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-3-9(2)11(12(14)15)13-18(16,17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,15)/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=23.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.46467  SlogP: 1.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241557  Sterimol/B1: 2.29552  Sterimol/B2: 3.43579  Sterimol/B3: 5.04985
  Sterimol/B4: 7.75764  Sterimol/L: 11.4849 
 
 Surface and Volume Properties
  Accessible surface: 462.761  Positive charged surface: 252.141  Negative charged surface: 210.62  Volume: 246.5
  Hydrophobic surface: 276.036  Hydrophilic surface: 186.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01632702
ENAMINE-ZINC05686605