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ASINEX-ZINC02900792

 MMsINC code: MMs00280661
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.42337  SlogP: 1.38252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134649  Sterimol/B1: 2.5554  Sterimol/B2: 4.0264  Sterimol/B3: 4.20321
  Sterimol/B4: 6.16282  Sterimol/L: 13.7621 
 
 Surface and Volume Properties
  Accessible surface: 477.897  Positive charged surface: 264.73  Negative charged surface: 213.166  Volume: 245.875
  Hydrophobic surface: 297.637  Hydrophilic surface: 180.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00280662
ASINEX-ZINC02900792