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PEAKDALE-ZINC01502511

 MMsINC code: MMs02612722
Type: Neutral
Formula: C18H11F6N3O2S
SMILES:   S(=O)(=O)(C)c1cnc(nc1-c1ccc(cc1)C(F)(F)F)-c1ccc(nc1)C(F)(F)F
InChI:   InChI=1/C18H11F6N3O2S/c1-30(28,29)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.359 g/mol  logS: -6.51715  SlogP: 5.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566548  Sterimol/B1: 2.3092  Sterimol/B2: 3.63841  Sterimol/B3: 4.87771
  Sterimol/B4: 7.80973  Sterimol/L: 17.0048 
 
 Surface and Volume Properties
  Accessible surface: 607.645  Positive charged surface: 242.752  Negative charged surface: 357.522  Volume: 329.875
  Hydrophobic surface: 312.334  Hydrophilic surface: 295.311
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.