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PUBCHEM-ZINC06277227

 MMsINC code: MMs03654007
Type: Neutral
Formula: C20H20FNO3S
SMILES:   S(=O)(=O)(\C(=C/c1ccc(OCCC(C)C)cc1)\C#N)c1ccc(F)cc1
InChI:   InChI=1/C20H20FNO3S/c1-15(2)11-12-25-18-7-3-16(4-8-18)13-20(14-22)26(23,24)19-9-5-17(21)6-10-19/h3-10,13,15H,11-12H2,1-2H3/b20-13-

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Potential Energy
Epot(MMFF94)=98.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.448 g/mol  logS: -6.14699  SlogP: 4.58898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801444  Sterimol/B1: 3.62638  Sterimol/B2: 4.24676  Sterimol/B3: 4.26483
  Sterimol/B4: 5.86508  Sterimol/L: 17.8924 
 
 Surface and Volume Properties
  Accessible surface: 633.966  Positive charged surface: 348.763  Negative charged surface: 285.203  Volume: 344.125
  Hydrophobic surface: 484.638  Hydrophilic surface: 149.328
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.