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ASINEX-ZINC01345770

 MMsINC code: MMs00241675
Type: Neutral
Formula: C21H21F3N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C)c1cc(ccc1)C(F)(F)
F
InChI:   InChI=1/C21H21F3N2O4S/c1-14(27)16-4-2-6-18(12-16)25-20(28)15-8-10-26(11-9-15)31(29,30)19-7-3-5-17(13-19)21(22,23)24/h2-7,12-13,15H,8-11H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1385 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: 0.0483079  Sterimol/B1: 2.54851  Sterimol/B2: 3.72702  Sterimol/B3: 4.9022
  Sterimol/B4: 5.99293  Sterimol/L: 20.4095 
 
 Surface and Volume Properties
  Accessible surface: 689.883  Positive charged surface: 340.158  Negative charged surface: 349.725  Volume: 381
  Hydrophobic surface: 460.314  Hydrophilic surface: 229.569
 
 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.