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IBS-ZINC02092671

 MMsINC code: MMs01782687
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccc(
cc1)C
InChI:   InChI=1/C28H27NO6S/c1-3-7-21-17-27(30)35-26-18-22(12-15-24(21)26)34-28(31)25(16-20-8-5-4-6-9-20)29-36(32,33)23-13-10-19(2)11-14-23/h4-6,8-15,17-18,25,29H,3,7,16H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.41361  SlogP: 4.59269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059322  Sterimol/B1: 2.61031  Sterimol/B2: 3.99921  Sterimol/B3: 6.09001
  Sterimol/B4: 8.22356  Sterimol/L: 20.3888 
 
 Surface and Volume Properties
  Accessible surface: 760.677  Positive charged surface: 438.969  Negative charged surface: 321.707  Volume: 467.875
  Hydrophobic surface: 576.82  Hydrophilic surface: 183.857
 
 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.