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PUBCHEM-ZINC00232013

 MMsINC code: MMs02642774
Type: Neutral
Formula: C7H4F3IO2S
SMILES:   Ic1ccc(S(=O)(=O)C(F)(F)F)cc1
InChI:   InChI=1/C7H4F3IO2S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.071 g/mol  logS: -3.65604  SlogP: 3.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126233  Sterimol/B1: 2.42039  Sterimol/B2: 3.01923  Sterimol/B3: 3.28525
  Sterimol/B4: 4.8162  Sterimol/L: 12.5286 
 
 Surface and Volume Properties
  Accessible surface: 384.737  Positive charged surface: 74.5637  Negative charged surface: 310.173  Volume: 178.75
  Hydrophobic surface: 222.674  Hydrophilic surface: 162.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.