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APOLLO-ZINC02243200

 MMsINC code: MMs00051157
Type: Neutral
Formula: C6H5BrFNO2S
SMILES:   Brc1cc(F)c(S(=O)(=O)N)cc1
InChI:   InChI=1/C6H5BrFNO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-10.3364 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: 0.0872348  Sterimol/B1: 2.63534  Sterimol/B2: 2.6621  Sterimol/B3: 3.58603
  Sterimol/B4: 4.84808  Sterimol/L: 11.5194 
 
 Surface and Volume Properties
  Accessible surface: 359.199  Positive charged surface: 116.404  Negative charged surface: 242.795  Volume: 160.125
  Hydrophobic surface: 229.685  Hydrophilic surface: 129.514
 
 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


MMs00051158
APOLLO-ZINC02243200