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NCID-ZINC01665198

 MMsINC code: MMs02301353
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(CC)(CC)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-3-12(4-2,11(14)15)13-18(16,17)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=53.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.27666  SlogP: 1.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196994  Sterimol/B1: 2.21431  Sterimol/B2: 3.12288  Sterimol/B3: 4.16363
  Sterimol/B4: 6.70805  Sterimol/L: 11.6931 
 
 Surface and Volume Properties
  Accessible surface: 429.537  Positive charged surface: 243.232  Negative charged surface: 186.305  Volume: 241.875
  Hydrophobic surface: 284.119  Hydrophilic surface: 145.418
 
 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


MMs02301354
NCID-ZINC01665198