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ENAMINE-ZINC03558730

 MMsINC code: MMs01507772
Type: Neutral
Formula: C24H26N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)Cc1c2c(oc1)cc(cc2)C)c1ccc(cc1)C(OCC
)=O
InChI:   InChI=1/C24H26N2O6S/c1-3-31-24(28)18-5-7-20(8-6-18)33(29,30)26-12-10-25(11-13-26)23(27)15-19-16-32-22-14-17(2)4-9-21(19)22/h4-9,14,16H,3,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.546 g/mol  logS: -5.97142  SlogP: 2.99349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421523  Sterimol/B1: 2.16367  Sterimol/B2: 2.83944  Sterimol/B3: 5.05682
  Sterimol/B4: 7.9841  Sterimol/L: 24.1877 
 
 Surface and Volume Properties
  Accessible surface: 762.76  Positive charged surface: 467.51  Negative charged surface: 291.04  Volume: 428.625
  Hydrophobic surface: 613.889  Hydrophilic surface: 148.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.