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PUBCHEM-ZINC03164152

 MMsINC code: MMs03003933
Type: Ionized
Formula: C6H4BrFNO2S-
SMILES:   Brc1cc(S(=O)([O-])=[NH])c(F)cc1
InChI:   InChI=1/C6H4BrFNO2S/c7-4-1-2-5(8)6(3-4)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)=17.5266 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: 0.0708891  Sterimol/B1: 3.15558  Sterimol/B2: 3.29204  Sterimol/B3: 3.55084
  Sterimol/B4: 4.88367  Sterimol/L: 10.2182 
 
 Surface and Volume Properties
  Accessible surface: 350.778  Positive charged surface: 83.9123  Negative charged surface: 266.865  Volume: 160.25
  Hydrophobic surface: 244.835  Hydrophilic surface: 105.943
 
 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:


MMs03003932
PUBCHEM-ZINC03164152