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PUBCHEM-ZINC02684865

 MMsINC code: MMs02909776
Type: Neutral
Formula: C12H11F4NO4S2
SMILES:   S(CC(OCC(F)(F)C(F)F)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H11F4NO4S2/c1-22-7-2-3-9(8(4-7)17(19)20)23-5-10(18)21-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.347 g/mol  logS: -5.85753  SlogP: 4.6922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227929  Sterimol/B1: 2.06267  Sterimol/B2: 3.0545  Sterimol/B3: 3.49965
  Sterimol/B4: 8.47297  Sterimol/L: 16.5725 
 
 Surface and Volume Properties
  Accessible surface: 555.616  Positive charged surface: 206.041  Negative charged surface: 349.575  Volume: 274.625
  Hydrophobic surface: 241.381  Hydrophilic surface: 314.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.