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IBS-ZINC02095470

 MMsINC code: MMs01783445
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C)=O)C)c1ccc(cc
1)C
InChI:   InChI=1/C26H23NO6S/c1-16-9-11-20(12-10-16)34(30,31)27-18(3)26(29)32-23-14-13-21-22(19-7-5-4-6-8-19)15-24(28)33-25(21)17(23)2/h4-15,18,27H,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.48857  SlogP: 3.74383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650679  Sterimol/B1: 2.08186  Sterimol/B2: 3.08666  Sterimol/B3: 4.77675
  Sterimol/B4: 10.1513  Sterimol/L: 16.3624 
 
 Surface and Volume Properties
  Accessible surface: 752.691  Positive charged surface: 398.906  Negative charged surface: 353.785  Volume: 433
  Hydrophobic surface: 571.52  Hydrophilic surface: 181.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.