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IBS-ZINC00535261

 MMsINC code: MMs01749224
Type: Neutral
Formula: C13H15NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+

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Potential Energy
Epot(MMFF94)=24.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.32604  SlogP: 1.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101638  Sterimol/B1: 2.39004  Sterimol/B2: 3.64488  Sterimol/B3: 4.78272
  Sterimol/B4: 5.6293  Sterimol/L: 15.5191 
 
 Surface and Volume Properties
  Accessible surface: 495.326  Positive charged surface: 285.091  Negative charged surface: 210.235  Volume: 249.125
  Hydrophobic surface: 334.839  Hydrophilic surface: 160.487
 
 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


MMs01749225
IBS-ZINC00535261