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IBS-ZINC02093254

 MMsINC code: MMs01782851
Type: Neutral
Formula: C31H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C3=C(CCCC3)c2
cc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C31H28N2O6S/c1-19-10-13-22(14-11-19)40(36,37)33-28(16-20-18-32-27-9-5-4-6-23(20)27)31(35)38-21-12-15-25-24-7-2-3-8-26(24)30(34)39-29(25)17-21/h4-6,9-15,17-18,28,32-33H,2-3,7-8,16H2,1H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.639 g/mol  logS: -8.61842  SlogP: 5.21809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643996  Sterimol/B1: 2.47058  Sterimol/B2: 4.20385  Sterimol/B3: 4.89046
  Sterimol/B4: 11.6276  Sterimol/L: 21.1286 
 
 Surface and Volume Properties
  Accessible surface: 817.089  Positive charged surface: 484.527  Negative charged surface: 329.777  Volume: 506
  Hydrophobic surface: 643.21  Hydrophilic surface: 173.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.