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IBS-ZINC02094329

 MMsINC code: MMs01783105
Type: Neutral
Formula: C26H25NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)c3c(-c2cc1)cccc3)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H25NO6S/c1-4-17(3)24(27-34(30,31)19-12-9-16(2)10-13-19)26(29)32-18-11-14-21-20-7-5-6-8-22(20)25(28)33-23(21)15-18/h5-15,17,24,27H,4H2,1-3H3/t17-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.553 g/mol  logS: -8.38993  SlogP: 4.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914744  Sterimol/B1: 2.49917  Sterimol/B2: 3.90385  Sterimol/B3: 7.33646
  Sterimol/B4: 9.29843  Sterimol/L: 17.5334 
 
 Surface and Volume Properties
  Accessible surface: 724.558  Positive charged surface: 378.888  Negative charged surface: 336.765  Volume: 434.875
  Hydrophobic surface: 544.711  Hydrophilic surface: 179.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.