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PUBCHEM-ZINC02882484

 MMsINC code: MMs02952898
Type: Neutral
Formula: C22H23NO5S
SMILES:   S1\C(=C\c2cc(OC)c(OCCCOc3ccc(cc3)CC)cc2)\C(=O)NC1=O
InChI:   InChI=1/C22H23NO5S/c1-3-15-5-8-17(9-6-15)27-11-4-12-28-18-10-7-16(13-19(18)26-2)14-20-21(24)23-22(25)29-20/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24,25)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -6.22705  SlogP: 4.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163796  Sterimol/B1: 2.23719  Sterimol/B2: 3.68175  Sterimol/B3: 5.10173
  Sterimol/B4: 8.38702  Sterimol/L: 21.4563 
 
 Surface and Volume Properties
  Accessible surface: 724.521  Positive charged surface: 461.294  Negative charged surface: 263.227  Volume: 386.625
  Hydrophobic surface: 519.573  Hydrophilic surface: 204.948
 
 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.