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PUBCHEM-ZINC05471401

 MMsINC code: MMs03279192
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)C)c1ccc(cc1)CC
InChI:   InChI=1/C11H15NO4S/c1-3-9-4-6-10(7-5-9)17(15,16)12(2)8-11(13)14/h4-7H,3,8H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=29.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.28342  SlogP: 0.95407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114206  Sterimol/B1: 3.47308  Sterimol/B2: 4.06306  Sterimol/B3: 4.30615
  Sterimol/B4: 4.86589  Sterimol/L: 13.2089 
 
 Surface and Volume Properties
  Accessible surface: 448.559  Positive charged surface: 284.984  Negative charged surface: 163.575  Volume: 229.875
  Hydrophobic surface: 285.118  Hydrophilic surface: 163.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03279193
PUBCHEM-ZINC05471401