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MAYBRIDGE-ZINC01046728

 MMsINC code: MMs02156545
Type: Neutral
Formula: C22H15F2NO3S
SMILES:   S(=O)(=O)(\C(=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)\C#N)c1ccccc1
InChI:   InChI=1/C22H15F2NO3S/c23-18-10-17(11-19(24)13-18)15-28-20-8-6-16(7-9-20)12-22(14-25)29(26,27)21-4-2-1-3-5-21/h1-13H,15H2/b22-12+

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Potential Energy
Epot(MMFF94)=92.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.428 g/mol  logS: -6.65045  SlogP: 5.14858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533158  Sterimol/B1: 2.66125  Sterimol/B2: 3.1372  Sterimol/B3: 5.32932
  Sterimol/B4: 6.03897  Sterimol/L: 19.9754 
 
 Surface and Volume Properties
  Accessible surface: 661.09  Positive charged surface: 292.485  Negative charged surface: 368.605  Volume: 360.125
  Hydrophobic surface: 547.75  Hydrophilic surface: 113.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.