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CHEMBRIDGE-ZINC02874161

 MMsINC code: MMs00731187
Type: Neutral
Formula: C22H23NO5S
SMILES:   S1\C(=C/c2cccc(OC)c2OCCCOc2cc(cc(c2)C)C)\C(=O)NC1=O
InChI:   InChI=1/C22H23NO5S/c1-14-10-15(2)12-17(11-14)27-8-5-9-28-20-16(6-4-7-18(20)26-3)13-19-21(24)23-22(25)29-19/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,23,24,25)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -6.18575  SlogP: 4.48384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741033  Sterimol/B1: 1.969  Sterimol/B2: 6.80547  Sterimol/B3: 6.87732
  Sterimol/B4: 6.91791  Sterimol/L: 19.0606 
 
 Surface and Volume Properties
  Accessible surface: 720.452  Positive charged surface: 448.485  Negative charged surface: 271.967  Volume: 387.375
  Hydrophobic surface: 536.299  Hydrophilic surface: 184.153
 
 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.