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MAYBRIDGE-ZINC01027135

 MMsINC code: MMs02148719
Type: Neutral
Formula: C17H14F6N2O2S2
SMILES:   s1c(C#N)c(NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1C(C)(C)C
InChI:   InChI=1/C17H14F6N2O2S2/c1-15(2,3)14-7-12(13(8-24)28-14)25-29(26,27)11-5-9(16(18,19)20)4-10(6-11)17(21,22)23/h4-7,25H,1-3H3

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Potential Energy
Epot(MMFF94)=75.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.431 g/mol  logS: -6.23612  SlogP: 6.37868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151048  Sterimol/B1: 3.38681  Sterimol/B2: 5.59256  Sterimol/B3: 5.77686
  Sterimol/B4: 5.82172  Sterimol/L: 14.4353 
 
 Surface and Volume Properties
  Accessible surface: 586.702  Positive charged surface: 190.729  Negative charged surface: 395.974  Volume: 342.375
  Hydrophobic surface: 203.843  Hydrophilic surface: 382.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.