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APOLLO-ZINC00404226

 MMsINC code: MMs00048836
Type: Ionized
Formula: C7H7FNO2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(F)cc1C
InChI:   InChI=1/C7H7FNO2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,1H3,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.202 g/mol  logS: -2.09133  SlogP: 1.10572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104498  Sterimol/B1: 2.45497  Sterimol/B2: 2.89188  Sterimol/B3: 3.42337
  Sterimol/B4: 6.26045  Sterimol/L: 9.80023 
 
 Surface and Volume Properties
  Accessible surface: 331.495  Positive charged surface: 126.099  Negative charged surface: 205.396  Volume: 151.25
  Hydrophobic surface: 232.048  Hydrophilic surface: 99.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs00048835
APOLLO-ZINC00404226