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ALFAAESAR-ZINC00138322

 MMsINC code: MMs00019803
Type: Ionized
Formula: C7H5F3NO2S-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C7H5F3NO2S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H-,11,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.182 g/mol  logS: -2.69243  SlogP: 1.9885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924533  Sterimol/B1: 2.56996  Sterimol/B2: 2.90047  Sterimol/B3: 3.28323
  Sterimol/B4: 5.84506  Sterimol/L: 10.3949 
 
 Surface and Volume Properties
  Accessible surface: 356.789  Positive charged surface: 94.665  Negative charged surface: 262.124  Volume: 158.125
  Hydrophobic surface: 150.017  Hydrophilic surface: 206.772
 
 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:


MMs00019802
ALFAAESAR-ZINC00138322