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ASINEX-ZINC00880048

 MMsINC code: MMs00205481
Type: Neutral
Formula: C22H29N3O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CN(S(=O)(=O)C)c2ccc(cc2)C(C)C
)cc1
InChI:   InChI=1/C22H29N3O6S2/c1-17(2)18-4-8-20(9-5-18)25(32(3,27)28)16-22(26)23-19-6-10-21(11-7-19)33(29,30)24-12-14-31-15-13-24/h4-11,17H,12-16H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.621 g/mol  logS: -5.00427  SlogP: 2.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615105  Sterimol/B1: 3.02362  Sterimol/B2: 3.75382  Sterimol/B3: 5.5075
  Sterimol/B4: 9.01241  Sterimol/L: 20.6469 
 
 Surface and Volume Properties
  Accessible surface: 766.418  Positive charged surface: 488.642  Negative charged surface: 277.776  Volume: 438.75
  Hydrophobic surface: 570.863  Hydrophilic surface: 195.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.