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IBS-ZINC05024834

 MMsINC code: MMs01912922
Type: Ionized
Formula: C13H14NO5S-
SMILES:   S1(=O)(=O)CC(NC(=O)c2ccccc2C(=O)[O-])(CC1)C
InChI:   InChI=1/C13H15NO5S/c1-13(6-7-20(18,19)8-13)14-11(15)9-4-2-3-5-10(9)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=26.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -2.54985  SlogP: -0.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873055  Sterimol/B1: 2.41202  Sterimol/B2: 2.87957  Sterimol/B3: 5.61282
  Sterimol/B4: 6.1385  Sterimol/L: 14.1139 
 
 Surface and Volume Properties
  Accessible surface: 473.185  Positive charged surface: 233.831  Negative charged surface: 239.354  Volume: 251.75
  Hydrophobic surface: 298.252  Hydrophilic surface: 174.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01912921
IBS-ZINC05024834