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APOLLO-ZINC02243200

 MMsINC code: MMs00051158
Type: Ionized
Formula: C6H4BrFNO2S-
SMILES:   Brc1cc(F)c(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C6H4BrFNO2S/c7-4-1-2-6(5(8)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)=17.3793 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: 0.0675783  Sterimol/B1: 2.65751  Sterimol/B2: 3.0989  Sterimol/B3: 3.35016
  Sterimol/B4: 4.89203  Sterimol/L: 11.2559 
 
 Surface and Volume Properties
  Accessible surface: 352.084  Positive charged surface: 84.2566  Negative charged surface: 267.827  Volume: 160.25
  Hydrophobic surface: 245.206  Hydrophilic surface: 106.878
 
 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:


MMs00051157
APOLLO-ZINC02243200