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IBS-ZINC02096513

 MMsINC code: MMs01783687
Type: Neutral
Formula: C33H29NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C(Cc3ccccc3)=C2C)cc(c1)C)=O)c1cc
ccc1)c1ccc(cc1)C
InChI:   InChI=1/C33H29NO6S/c1-21-14-16-26(17-15-21)41(37,38)34-31(25-12-8-5-9-13-25)33(36)40-29-19-22(2)18-28-30(29)23(3)27(32(35)39-28)20-24-10-6-4-7-11-24/h4-19,31,34H,20H2,1-3H3/t31-/m1/s1

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Potential Energy
Epot(MMFF94)=151.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.662 g/mol  logS: -9.63458  SlogP: 5.95931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101938  Sterimol/B1: 3.24367  Sterimol/B2: 5.21478  Sterimol/B3: 5.766
  Sterimol/B4: 9.25468  Sterimol/L: 18.0378 
 
 Surface and Volume Properties
  Accessible surface: 806.46  Positive charged surface: 458.333  Negative charged surface: 348.127  Volume: 526.25
  Hydrophobic surface: 676.486  Hydrophilic surface: 129.974
 
 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: 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.