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APOLLO-ZINC02243199

 MMsINC code: MMs00051156
Type: Ionized
Formula: C6H4BrFNO2S-
SMILES:   Brc1cc(F)ccc1S(=O)([O-])=[NH]
InChI:   InChI=1/C6H4BrFNO2S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.071 g/mol  logS: -3.02125  SlogP: 1.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572829  Sterimol/B1: 2.48494  Sterimol/B2: 2.94041  Sterimol/B3: 3.16088
  Sterimol/B4: 6.58524  Sterimol/L: 10.134 
 
 Surface and Volume Properties
  Accessible surface: 346.815  Positive charged surface: 93.365  Negative charged surface: 253.45  Volume: 160.25
  Hydrophobic surface: 254.913  Hydrophilic surface: 91.902
 
 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:


MMs00051155
APOLLO-ZINC02243199