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APOLLO-ZINC00154109

 MMsINC code: MMs00044258
Type: Ionized
Formula: C8H8NO4S-
SMILES:   S(=O)(=O)(C)c1cc(N)c(cc1)C(=O)[O-]
InChI:   InChI=1/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=33.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.4763  SlogP: -0.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781968  Sterimol/B1: 2.04586  Sterimol/B2: 3.95504  Sterimol/B3: 4.12797
  Sterimol/B4: 4.31635  Sterimol/L: 11.7145 
 
 Surface and Volume Properties
  Accessible surface: 373.98  Positive charged surface: 169.285  Negative charged surface: 204.695  Volume: 172.875
  Hydrophobic surface: 175.327  Hydrophilic surface: 198.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00044257
APOLLO-ZINC00154109