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IBS-ZINC02415128

 MMsINC code: MMs01856551
Type: Neutral
Formula: C28H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc(cc2OC(=O)C3=C(c12)CCC3)C)=O)c1ccccc1)c1
ccc(cc1)C
InChI:   InChI=1/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-26(19-7-4-3-5-8-19)28(31)35-24-16-18(2)15-23-25(24)21-9-6-10-22(21)27(30)34-23/h3-5,7-8,11-16,26,29H,6,9-10H2,1-2H3/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=118.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.575 g/mol  logS: -8.22575  SlogP: 4.88064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912127  Sterimol/B1: 3.5354  Sterimol/B2: 5.67835  Sterimol/B3: 6.08989
  Sterimol/B4: 6.38326  Sterimol/L: 18.2459 
 
 Surface and Volume Properties
  Accessible surface: 733.267  Positive charged surface: 434.908  Negative charged surface: 298.359  Volume: 456.5
  Hydrophobic surface: 583.299  Hydrophilic surface: 149.968
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.