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ENAMINE-ZINC03166471

 MMsINC code: MMs01292790
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C11H15NO5S/c1-3-12(4-2)18(16,17)8-5-6-10(13)9(7-8)11(14)15/h5-7,13H,3-4H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=29.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.56031  SlogP: 1.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109373  Sterimol/B1: 2.39512  Sterimol/B2: 2.55896  Sterimol/B3: 5.29274
  Sterimol/B4: 6.70441  Sterimol/L: 12.928 
 
 Surface and Volume Properties
  Accessible surface: 456.159  Positive charged surface: 274.05  Negative charged surface: 182.109  Volume: 235.875
  Hydrophobic surface: 229.03  Hydrophilic surface: 227.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01292791
ENAMINE-ZINC03166471