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IBS-ZINC00457704

 MMsINC code: MMs01736350
Type: Neutral
Formula: C14H17NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1C)\C=C\C(O)=O
InChI:   InChI=1/C14H17NO4S/c1-11-4-5-12(6-7-14(16)17)10-13(11)20(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-6+

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Potential Energy
Epot(MMFF94)=48.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -2.48651  SlogP: 1.87732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903506  Sterimol/B1: 2.55412  Sterimol/B2: 3.91579  Sterimol/B3: 4.13931
  Sterimol/B4: 6.47573  Sterimol/L: 15.7101 
 
 Surface and Volume Properties
  Accessible surface: 495.754  Positive charged surface: 284.329  Negative charged surface: 211.425  Volume: 266.375
  Hydrophobic surface: 335.924  Hydrophilic surface: 159.83
 
 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


MMs01736351
IBS-ZINC00457704