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ASINEX-ZINC00188456

 MMsINC code: MMs00088186
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.81729  SlogP: 0.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125592  Sterimol/B1: 2.8463  Sterimol/B2: 3.16764  Sterimol/B3: 4.01618
  Sterimol/B4: 6.50522  Sterimol/L: 13.5691 
 
 Surface and Volume Properties
  Accessible surface: 457.974  Positive charged surface: 260.805  Negative charged surface: 197.17  Volume: 235.25
  Hydrophobic surface: 265.058  Hydrophilic surface: 192.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00088187
ASINEX-ZINC00188456