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IBS-ZINC02150082

 MMsINC code: MMs01795735
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccccc1)c1ccc(cc
1)C
InChI:   InChI=1/C26H23NO6S/c1-16-9-11-20(12-10-16)34(30,31)27-24(19-7-5-4-6-8-19)26(29)32-22-14-13-21-17(2)15-23(28)33-25(21)18(22)3/h4-15,24,27H,1-3H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.48217  SlogP: 4.34644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667452  Sterimol/B1: 3.33468  Sterimol/B2: 5.00984  Sterimol/B3: 5.52531
  Sterimol/B4: 5.55343  Sterimol/L: 19.9528 
 
 Surface and Volume Properties
  Accessible surface: 716.766  Positive charged surface: 401.229  Negative charged surface: 315.537  Volume: 431
  Hydrophobic surface: 562.293  Hydrophilic surface: 154.473
 
 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.