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IBS-ZINC02092555

 MMsINC code: MMs01782656
Type: Neutral
Formula: C27H27NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc-2c(OC(=O)c3c-2cccc3)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C27H27NO6S/c1-16(2)15-23(28-35(31,32)19-11-9-17(3)10-12-19)27(30)33-24-14-13-21-20-7-5-6-8-22(20)26(29)34-25(21)18(24)4/h5-14,16,23,28H,15H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.58 g/mol  logS: -8.86385  SlogP: 4.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104442  Sterimol/B1: 2.15068  Sterimol/B2: 3.51399  Sterimol/B3: 6.08184
  Sterimol/B4: 11.6362  Sterimol/L: 17.5185 
 
 Surface and Volume Properties
  Accessible surface: 751.787  Positive charged surface: 406.639  Negative charged surface: 334.577  Volume: 452
  Hydrophobic surface: 571.903  Hydrophilic surface: 179.884
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.