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ASINEX-ZINC01336833

 MMsINC code: MMs00238756
Type: Neutral
Formula: C21H21F3N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)c1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)C)cc
1
InChI:   InChI=1/C21H21F3N2O4S/c1-14(27)25-18-5-7-19(8-6-18)31(29,30)26-11-9-15(10-12-26)20(28)16-3-2-4-17(13-16)21(22,23)24/h2-8,13,15H,9-12H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.469 g/mol  logS: -4.97255  SlogP: 4.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411974  Sterimol/B1: 3.05146  Sterimol/B2: 3.17014  Sterimol/B3: 4.58828
  Sterimol/B4: 7.05508  Sterimol/L: 21.6811 
 
 Surface and Volume Properties
  Accessible surface: 683.932  Positive charged surface: 339.875  Negative charged surface: 344.057  Volume: 381.75
  Hydrophobic surface: 448.601  Hydrophilic surface: 235.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.