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IBS-ZINC02095731

 MMsINC code: MMs01783498
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)c1ccccc1)c1ccc(c
c1)C
InChI:   InChI=1/C27H25NO6S/c1-4-19-16-24(29)34-26-18(3)23(15-14-22(19)26)33-27(30)25(20-8-6-5-7-9-20)28-35(31,32)21-12-10-17(2)11-13-21/h5-16,25,28H,4H2,1-3H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=103.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.99739  SlogP: 4.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657244  Sterimol/B1: 2.86373  Sterimol/B2: 4.44788  Sterimol/B3: 6.01374
  Sterimol/B4: 6.16142  Sterimol/L: 20.1812 
 
 Surface and Volume Properties
  Accessible surface: 729.691  Positive charged surface: 423.317  Negative charged surface: 306.374  Volume: 448.625
  Hydrophobic surface: 545.271  Hydrophilic surface: 184.42
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.