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ASINEX-ZINC01325540

 MMsINC code: MMs00235031
Type: Neutral
Formula: C22H29N3O4S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H29N3O4S2/c26-30(27,23-19-7-3-1-4-8-19)21-11-13-22(14-12-21)31(28,29)25-17-15-24(16-18-25)20-9-5-2-6-10-20/h2,5-6,9-14,19,23H,1,3-4,7-8,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.623 g/mol  logS: -4.47815  SlogP: 2.8085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395224  Sterimol/B1: 3.56945  Sterimol/B2: 4.13115  Sterimol/B3: 4.78552
  Sterimol/B4: 5.7481  Sterimol/L: 21.82 
 
 Surface and Volume Properties
  Accessible surface: 717.919  Positive charged surface: 440.473  Negative charged surface: 277.446  Volume: 418.625
  Hydrophobic surface: 574.744  Hydrophilic surface: 143.175
 
 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.