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IBS-ZINC02148019

 MMsINC code: MMs01795349
Type: Neutral
Formula: C32H27NO7S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)
=O)c1ccc(cc1)C
InChI:   InChI=1/C32H27NO7S/c1-21-8-15-26(16-9-21)41(36,37)33-29(18-22-6-4-3-5-7-22)32(35)39-25-14-17-27-28(20-31(34)40-30(27)19-25)23-10-12-24(38-2)13-11-23/h3-17,19-20,29,33H,18H2,1-2H3/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.634 g/mol  logS: -8.88064  SlogP: 4.66678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581235  Sterimol/B1: 2.15943  Sterimol/B2: 3.67553  Sterimol/B3: 5.45
  Sterimol/B4: 13.0856  Sterimol/L: 20.8454 
 
 Surface and Volume Properties
  Accessible surface: 868.774  Positive charged surface: 500.087  Negative charged surface: 368.687  Volume: 519.125
  Hydrophobic surface: 718.237  Hydrophilic surface: 150.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.