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ENAMINE-ZINC03308254

 MMsINC code: MMs01362428
Type: Neutral
Formula: C24H27N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NC1CCCCC1)
\C#N
InChI:   InChI=1/C24H27N3O5S/c25-17-19(24(28)26-20-4-2-1-3-5-20)16-21-8-11-23(32-21)18-6-9-22(10-7-18)33(29,30)27-12-14-31-15-13-27/h6-11,16,20H,1-5,12-15H2,(H,26,28)/b19-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.562 g/mol  logS: -6.24672  SlogP: 3.32338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770093  Sterimol/B1: 4.40383  Sterimol/B2: 4.65867  Sterimol/B3: 6.40671
  Sterimol/B4: 6.49976  Sterimol/L: 18.2871 
 
 Surface and Volume Properties
  Accessible surface: 759.683  Positive charged surface: 496.266  Negative charged surface: 263.417  Volume: 433.375
  Hydrophobic surface: 600.334  Hydrophilic surface: 159.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.