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IBS-ZINC02149251

 MMsINC code: MMs01795590
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-21-17-26(30)35-27-19(3)25(15-14-23(21)27)34-28(31)24(16-20-8-6-5-7-9-20)29-36(32,33)22-12-10-18(2)11-13-22/h5-15,17,24,29H,4,16H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.05886  SlogP: 4.51101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637428  Sterimol/B1: 2.74741  Sterimol/B2: 3.41194  Sterimol/B3: 6.55084
  Sterimol/B4: 6.98647  Sterimol/L: 19.2908 
 
 Surface and Volume Properties
  Accessible surface: 745.955  Positive charged surface: 427.071  Negative charged surface: 318.884  Volume: 469.25
  Hydrophobic surface: 571.906  Hydrophilic surface: 174.049
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.