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ASINEX-ZINC00918296

 MMsINC code: MMs00219800
Type: Neutral
Formula: C24H26N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)C1CCCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H26N2O6S/c1-31-20-9-12-22-17(14-20)13-18(23(27)25-22)15-26(19-5-3-4-6-19)33(29,30)21-10-7-16(8-11-21)24(28)32-2/h7-14,19H,3-6,15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.546 g/mol  logS: -5.32071  SlogP: 3.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049959  Sterimol/B1: 3.14699  Sterimol/B2: 4.838  Sterimol/B3: 5.19149
  Sterimol/B4: 5.22837  Sterimol/L: 22.0186 
 
 Surface and Volume Properties
  Accessible surface: 698.655  Positive charged surface: 463.585  Negative charged surface: 235.07  Volume: 422.875
  Hydrophobic surface: 550.644  Hydrophilic surface: 148.011
 
 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.