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PUBCHEM-ZINC02684987

 MMsINC code: MMs02909814
Type: Neutral
Formula: C11H10F3NO8S2
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H10F3NO8S2/c1-2-23-10(16)6-24(19,20)9-4-3-7(5-8(9)15(17)18)25(21,22)11(12,13)14/h3-5H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.326 g/mol  logS: -4.33082  SlogP: 1.645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517382  Sterimol/B1: 2.93566  Sterimol/B2: 4.28824  Sterimol/B3: 4.64533
  Sterimol/B4: 5.03842  Sterimol/L: 18.0567 
 
 Surface and Volume Properties
  Accessible surface: 541.471  Positive charged surface: 198.78  Negative charged surface: 342.691  Volume: 273.25
  Hydrophobic surface: 214.556  Hydrophilic surface: 326.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.