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IBS-ZINC02094485

 MMsINC code: MMs01783152
Type: Neutral
Formula: C33H28N2O7S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc-2c(OC(=O)c3cc(OC)c
cc-23)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C33H28N2O7S/c1-19-8-11-23(12-9-19)43(38,39)35-29(16-21-18-34-28-7-5-4-6-24(21)28)33(37)41-30-15-14-26-25-13-10-22(40-3)17-27(25)32(36)42-31(26)20(30)2/h4-15,17-18,29,34-35H,16H2,1-3H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.66 g/mol  logS: -9.47408  SlogP: 5.48811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591285  Sterimol/B1: 3.30694  Sterimol/B2: 4.11619  Sterimol/B3: 6.20204
  Sterimol/B4: 6.4863  Sterimol/L: 23.4966 
 
 Surface and Volume Properties
  Accessible surface: 821.751  Positive charged surface: 481.115  Negative charged surface: 327.989  Volume: 537.375
  Hydrophobic surface: 635.687  Hydrophilic surface: 186.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.