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KEYORGANICS-ZINC01403488

 MMsINC code: MMs02108109
Type: Neutral
Formula: C20H16F3NO3S
SMILES:   S(=O)(=O)(C)c1c(cc(nc1Oc1cc(ccc1)C(F)(F)F)-c1ccccc1)C
InChI:   InChI=1/C20H16F3NO3S/c1-13-11-17(14-7-4-3-5-8-14)24-19(18(13)28(2,25)26)27-16-10-6-9-15(12-16)20(21,22)23/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.412 g/mol  logS: -5.9736  SlogP: 5.58312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13323  Sterimol/B1: 3.24668  Sterimol/B2: 5.10331  Sterimol/B3: 5.36774
  Sterimol/B4: 7.97399  Sterimol/L: 13.9517 
 
 Surface and Volume Properties
  Accessible surface: 606.607  Positive charged surface: 261.758  Negative charged surface: 340.022  Volume: 345
  Hydrophobic surface: 437.952  Hydrophilic surface: 168.655
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.