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ASINEX-ZINC01359277

 MMsINC code: MMs00245500
Type: Neutral
Formula: C21H20FN3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)c1onc(n1)-c1ccc(F)cc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C21H20FN3O5S/c1-29-21(26)17-4-2-3-5-18(17)31(27,28)25-12-10-15(11-13-25)20-23-19(24-30-20)14-6-8-16(22)9-7-14/h2-9,15H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.471 g/mol  logS: -6.03031  SlogP: 3.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254415  Sterimol/B1: 2.01049  Sterimol/B2: 3.31313  Sterimol/B3: 3.84841
  Sterimol/B4: 8.30289  Sterimol/L: 21.981 
 
 Surface and Volume Properties
  Accessible surface: 691.899  Positive charged surface: 410.622  Negative charged surface: 281.277  Volume: 379.5
  Hydrophobic surface: 576.936  Hydrophilic surface: 114.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.