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APOLLO-ZINC02576671

 MMsINC code: MMs00055097
Type: Ionized
Formula: C6HF5NO2S-
SMILES:   S(=O)([O-])(=[NH])c1c(F)c(F)c(F)c(F)c1F
InChI:   InChI=1/C6HF5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H-,12,13,14)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.135 g/mol  logS: -3.11078  SlogP: 1.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672437  Sterimol/B1: 2.96191  Sterimol/B2: 3.17917  Sterimol/B3: 3.88139
  Sterimol/B4: 3.89348  Sterimol/L: 10.2571 
 
 Surface and Volume Properties
  Accessible surface: 335.116  Positive charged surface: 87.1772  Negative charged surface: 247.938  Volume: 145
  Hydrophobic surface: 240.34  Hydrophilic surface: 94.776
 
 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:


MMs00055096
APOLLO-ZINC02576671