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ENAMINE-ZINC06623448

 MMsINC code: MMs01687109
Type: Neutral
Formula: C17H17NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCCC)=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H17NO6S/c1-2-10-24-17(21)12-6-8-14(9-7-12)18-25(22,23)15-5-3-4-13(11-15)16(19)20/h3-9,11,18H,2,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=51.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.39 g/mol  logS: -3.92683  SlogP: 2.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878582  Sterimol/B1: 3.53552  Sterimol/B2: 3.8514  Sterimol/B3: 4.73138
  Sterimol/B4: 5.92233  Sterimol/L: 17.7438 
 
 Surface and Volume Properties
  Accessible surface: 611.721  Positive charged surface: 352.035  Negative charged surface: 259.686  Volume: 317.5
  Hydrophobic surface: 372.521  Hydrophilic surface: 239.2
 
 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


MMs01687110
ENAMINE-ZINC06623448