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ENAMINE-ZINC03208468

 MMsINC code: MMs01306824
Type: Neutral
Formula: C22H27N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCOC(=O)c1cc(N(C)C)ccc1
InChI:   InChI=1/C22H27N3O6S/c1-24(2)19-7-3-6-18(15-19)22(27)31-12-9-23-21(26)17-5-4-8-20(16-17)32(28,29)25-10-13-30-14-11-25/h3-8,15-16H,9-14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.539 g/mol  logS: -3.83953  SlogP: 1.3603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310693  Sterimol/B1: 2.46739  Sterimol/B2: 3.68657  Sterimol/B3: 3.99008
  Sterimol/B4: 7.29851  Sterimol/L: 22.4903 
 
 Surface and Volume Properties
  Accessible surface: 761.872  Positive charged surface: 535.143  Negative charged surface: 226.729  Volume: 421.75
  Hydrophobic surface: 621.05  Hydrophilic surface: 140.822
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.