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NCID-ZINC01728605

 MMsINC code: MMs02351917
Type: Neutral
Formula: C15H11F5O3S
SMILES:   S(Oc1ccccc1C(C)C)(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChI:   InChI=1/C15H11F5O3S/c1-7(2)8-5-3-4-6-9(8)23-24(21,22)15-13(19)11(17)10(16)12(18)14(15)20/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.306 g/mol  logS: -6.14802  SlogP: 4.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118439  Sterimol/B1: 2.54474  Sterimol/B2: 4.08238  Sterimol/B3: 4.39221
  Sterimol/B4: 5.97333  Sterimol/L: 13.4917 
 
 Surface and Volume Properties
  Accessible surface: 487.877  Positive charged surface: 208.238  Negative charged surface: 279.639  Volume: 273
  Hydrophobic surface: 398.33  Hydrophilic surface: 89.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.