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IBS-ZINC04865531

 MMsINC code: MMs01902798
Type: Ionized
Formula: C16H14NO3S-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C16H15NO3S/c1-10-11(2)21-15(14(10)16(19)20)17-13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18)(H,19,20)/p-1/b9-8+

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Potential Energy
Epot(MMFF94)=34.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.52941  SlogP: 2.38034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03718  Sterimol/B1: 3.47309  Sterimol/B2: 3.65263  Sterimol/B3: 3.78926
  Sterimol/B4: 5.70585  Sterimol/L: 16.9926 
 
 Surface and Volume Properties
  Accessible surface: 539.2  Positive charged surface: 278.605  Negative charged surface: 260.595  Volume: 279.5
  Hydrophobic surface: 423.698  Hydrophilic surface: 115.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01902797
IBS-ZINC04865531