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PUBCHEM-ZINC05672262

 MMsINC code: MMs03342639
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(N(C(C(O)=O)C)CC)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.42262  SlogP: 1.47872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141457  Sterimol/B1: 2.40606  Sterimol/B2: 2.56325  Sterimol/B3: 5.45802
  Sterimol/B4: 6.30239  Sterimol/L: 13.4659 
 
 Surface and Volume Properties
  Accessible surface: 455.969  Positive charged surface: 266.491  Negative charged surface: 189.478  Volume: 247.125
  Hydrophobic surface: 293.087  Hydrophilic surface: 162.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03342640
PUBCHEM-ZINC05672262