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ENAMINE-ZINC03308251

 MMsINC code: MMs01362425
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)=66.83 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: 0.0289461  Sterimol/B1: 3.28736  Sterimol/B2: 4.70383  Sterimol/B3: 5.9759
  Sterimol/B4: 6.01844  Sterimol/L: 22.261 
 
 Surface and Volume Properties
  Accessible surface: 755.453  Positive charged surface: 495.152  Negative charged surface: 260.3  Volume: 433
  Hydrophobic surface: 601.182  Hydrophilic surface: 154.271
 
 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.