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CHEMBLOCK-ZINC04727368

 MMsINC code: MMs00574405
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CC(OCC1)COc1ccccc1)c1ccc(cc1)C1CC(=O)NC1
InChI:   InChI=1/C21H24N2O5S/c24-21-12-17(13-22-21)16-6-8-20(9-7-16)29(25,26)23-10-11-27-19(14-23)15-28-18-4-2-1-3-5-18/h1-9,17,19H,10-15H2,(H,22,24)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -3.54756  SlogP: 1.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389209  Sterimol/B1: 2.91367  Sterimol/B2: 3.67751  Sterimol/B3: 4.49436
  Sterimol/B4: 8.0377  Sterimol/L: 20.0598 
 
 Surface and Volume Properties
  Accessible surface: 686.942  Positive charged surface: 431.578  Negative charged surface: 255.364  Volume: 378
  Hydrophobic surface: 533.537  Hydrophilic surface: 153.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.