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IBS-ZINC01816334

 MMsINC code: MMs01776784
Type: Ionized
Formula: C13H16NO5S-
SMILES:   S(=O)(=O)(NCCCO)c1cc(ccc1C)\C=C\C(=O)[O-]
InChI:   InChI=1/C13H17NO5S/c1-10-3-4-11(5-6-13(16)17)9-12(10)20(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/p-1/b6-5+

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Potential Energy
Epot(MMFF94)=2.27693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -2.11823  SlogP: -0.58118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114056  Sterimol/B1: 2.19573  Sterimol/B2: 2.96171  Sterimol/B3: 5.12092
  Sterimol/B4: 8.81025  Sterimol/L: 15.2726 
 
 Surface and Volume Properties
  Accessible surface: 522.583  Positive charged surface: 278.483  Negative charged surface: 244.1  Volume: 265.625
  Hydrophobic surface: 286.245  Hydrophilic surface: 236.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01776783
IBS-ZINC01816334