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IBS-ZINC00630289

 MMsINC code: MMs01755815
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H23NO6S/c1-17-8-11-21(12-9-17)34(30,31)27-23(15-19-6-4-3-5-7-19)26(29)32-20-10-13-22-18(2)14-25(28)33-24(22)16-20/h3-14,16,23,27H,15H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.38317  SlogP: 3.81249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669731  Sterimol/B1: 3.04345  Sterimol/B2: 3.56583  Sterimol/B3: 6.29345
  Sterimol/B4: 7.13678  Sterimol/L: 19.197 
 
 Surface and Volume Properties
  Accessible surface: 710.52  Positive charged surface: 387.124  Negative charged surface: 323.396  Volume: 433.125
  Hydrophobic surface: 552.666  Hydrophilic surface: 157.854
 
 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.