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CHEMBRIDGE-ZINC04755094

 MMsINC code: MMs00784632
Type: Neutral
Formula: C21H21NO6S
SMILES:   S1\C(=C/c2cccc(OC)c2OCCCOc2ccccc2OC)\C(=O)NC1=O
InChI:   InChI=1/C21H21NO6S/c1-25-15-8-3-4-9-16(15)27-11-6-12-28-19-14(7-5-10-17(19)26-2)13-18-20(23)22-21(24)29-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,23,24)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -5.28829  SlogP: 3.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700024  Sterimol/B1: 2.56403  Sterimol/B2: 6.05721  Sterimol/B3: 7.20659
  Sterimol/B4: 7.72744  Sterimol/L: 18.0697 
 
 Surface and Volume Properties
  Accessible surface: 698.777  Positive charged surface: 454.323  Negative charged surface: 244.454  Volume: 374.5
  Hydrophobic surface: 512.364  Hydrophilic surface: 186.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.