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APOLLO-ZINC02569635

 MMsINC code: MMs00054465
Type: Ionized
Formula: C6H4F2NO2S-
SMILES:   S(=O)([O-])(=[NH])c1cc(F)ccc1F
InChI:   InChI=1/C6H4F2NO2S/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)=15.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.165 g/mol  logS: -2.22584  SlogP: 0.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726671  Sterimol/B1: 3.13862  Sterimol/B2: 3.30911  Sterimol/B3: 3.5814
  Sterimol/B4: 4.04337  Sterimol/L: 9.7818 
 
 Surface and Volume Properties
  Accessible surface: 315.751  Positive charged surface: 99.6477  Negative charged surface: 216.103  Volume: 136.25
  Hydrophobic surface: 210.021  Hydrophilic surface: 105.73
 
 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:


MMs00054464
APOLLO-ZINC02569635