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PUBCHEM-ZINC05888096

 MMsINC code: MMs03430146
Type: Neutral
Formula: C22H27NO5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(C=1C(OC2=C(CCCCCC2)C=1O)=O)C1CC1)C
InChI:   InChI=1/C22H27NO5S/c1-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-2-3-5-10-18(17)28-22(20)25/h6-8,13-14,19,23-24H,2-5,9-12H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -6.00929  SlogP: 4.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160518  Sterimol/B1: 2.5386  Sterimol/B2: 3.59406  Sterimol/B3: 5.5649
  Sterimol/B4: 9.7543  Sterimol/L: 15.6361 
 
 Surface and Volume Properties
  Accessible surface: 639.519  Positive charged surface: 397.324  Negative charged surface: 242.195  Volume: 384
  Hydrophobic surface: 459.377  Hydrophilic surface: 180.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.