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CHEMDIV-ZINC07005463

 MMsINC code: MMs01070835
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(NCc1ccc(OC(C)C)cc1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C21H24N2O5S/c1-14(2)27-18-8-5-16(6-9-18)13-22-29(24,25)21-12-17(7-10-19(21)26-4)20-11-15(3)23-28-20/h5-12,14,22H,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -5.10086  SlogP: 4.19072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668374  Sterimol/B1: 2.41772  Sterimol/B2: 3.58547  Sterimol/B3: 5.51234
  Sterimol/B4: 8.19782  Sterimol/L: 20.8708 
 
 Surface and Volume Properties
  Accessible surface: 698.977  Positive charged surface: 411.97  Negative charged surface: 287.007  Volume: 384.5
  Hydrophobic surface: 542.53  Hydrophilic surface: 156.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.