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PUBCHEM-ZINC06933264

 MMsINC code: MMs03906552
Type: Neutral
Formula: C20H24F3NO2S
SMILES:   S(=O)(=O)(NCCc1cc(ccc1)C(F)(F)F)c1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C20H24F3NO2S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)24-10-9-17-7-6-8-18(11-17)20(21,22)23/h6-8,11,24H,9-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.477 g/mol  logS: -5.85148  SlogP: 5.07997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197057  Sterimol/B1: 2.3521  Sterimol/B2: 4.38615  Sterimol/B3: 5.22071
  Sterimol/B4: 7.9277  Sterimol/L: 14.6775 
 
 Surface and Volume Properties
  Accessible surface: 628.537  Positive charged surface: 306.473  Negative charged surface: 322.064  Volume: 355.5
  Hydrophobic surface: 461.583  Hydrophilic surface: 166.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.