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PUBCHEM-ZINC03164152

 MMsINC code: MMs03003932
Type: Neutral
Formula: C6H5BrFNO2S
SMILES:   Brc1cc(S(=O)(=O)N)c(F)cc1
InChI:   InChI=1/C6H5BrFNO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.079 g/mol  logS: -2.99686  SlogP: 1.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090797  Sterimol/B1: 2.66171  Sterimol/B2: 3.55177  Sterimol/B3: 3.59454
  Sterimol/B4: 4.90432  Sterimol/L: 10.4045 
 
 Surface and Volume Properties
  Accessible surface: 358.355  Positive charged surface: 116.355  Negative charged surface: 242  Volume: 161.75
  Hydrophobic surface: 229.006  Hydrophilic surface: 129.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03003933
PUBCHEM-ZINC03164152