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ASINEX-ZINC00821196

 MMsINC code: MMs00181114
Type: Neutral
Formula: C20H21F3N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H21F3N2O3S/c1-14-5-2-3-12-25(14)29(27,28)18-10-8-15(9-11-18)19(26)24-17-7-4-6-16(13-17)20(21,22)23/h4,6-11,13-14H,2-3,5,12H2,1H3,(H,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.459 g/mol  logS: -5.40634  SlogP: 4.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457975  Sterimol/B1: 2.72709  Sterimol/B2: 3.03129  Sterimol/B3: 5.01471
  Sterimol/B4: 6.33609  Sterimol/L: 19.1747 
 
 Surface and Volume Properties
  Accessible surface: 642.868  Positive charged surface: 323.787  Negative charged surface: 319.081  Volume: 360.375
  Hydrophobic surface: 442.806  Hydrophilic surface: 200.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.