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ASINEX-ZINC01370816

 MMsINC code: MMs00250196
Type: Neutral
Formula: C22H20FN5O3S2
SMILES:   s1nc(c2ncnc(N3CCN(S(=O)(=O)c4cc(F)ccc4)CC3)c12)-c1ccc(OC)cc1
InChI:   InChI=1/C22H20FN5O3S2/c1-31-17-7-5-15(6-8-17)19-20-21(32-26-19)22(25-14-24-20)27-9-11-28(12-10-27)33(29,30)18-4-2-3-16(23)13-18/h2-8,13-14H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.564 g/mol  logS: -5.64062  SlogP: 3.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224408  Sterimol/B1: 3.0508  Sterimol/B2: 4.32078  Sterimol/B3: 4.55305
  Sterimol/B4: 4.9223  Sterimol/L: 23.0483 
 
 Surface and Volume Properties
  Accessible surface: 713.944  Positive charged surface: 475.624  Negative charged surface: 238.32  Volume: 411.75
  Hydrophobic surface: 564.472  Hydrophilic surface: 149.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.