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PUBCHEM-ZINC02912056

 MMsINC code: MMs02958219
Type: Neutral
Formula: C26H33N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(=O)NCCC=1CCCCC=1)c1ccc(OC)cc1
InChI:   InChI=1/C26H33N3O5S/c1-33-22-8-10-23(11-9-22)35(31,32)28-24-19-21(7-12-25(24)29-15-17-34-18-16-29)26(30)27-14-13-20-5-3-2-4-6-20/h5,7-12,19,28H,2-4,6,13-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.632 g/mol  logS: -5.42947  SlogP: 3.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817358  Sterimol/B1: 2.25196  Sterimol/B2: 2.41075  Sterimol/B3: 7.13767
  Sterimol/B4: 11.9467  Sterimol/L: 19.2304 
 
 Surface and Volume Properties
  Accessible surface: 798.268  Positive charged surface: 572.049  Negative charged surface: 226.219  Volume: 468.375
  Hydrophobic surface: 639.967  Hydrophilic surface: 158.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.