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IFLAB-ZINC04306799

 MMsINC code: MMs02038704
Type: Neutral
Formula: C13H17NO6S
SMILES:   S(=O)(=O)(N(CCCC(O)=O)C)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C13H17NO6S/c1-9-5-6-10(13(17)18)8-11(9)21(19,20)14(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=26.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.346 g/mol  logS: -1.50784  SlogP: 1.17852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312498  Sterimol/B1: 2.44617  Sterimol/B2: 2.95794  Sterimol/B3: 5.9991
  Sterimol/B4: 7.91559  Sterimol/L: 12.2179 
 
 Surface and Volume Properties
  Accessible surface: 510.923  Positive charged surface: 315.45  Negative charged surface: 195.472  Volume: 271.625
  Hydrophobic surface: 283.964  Hydrophilic surface: 226.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02038705
IFLAB-ZINC04306799