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IBS-ZINC02096208

 MMsINC code: MMs01783628
Type: Neutral
Formula: C31H33NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=O
)c1ccc(cc1)C
InChI:   InChI=1/C31H33NO6S/c1-19(2)17-27(32-39(35,36)24-13-11-20(3)12-14-24)31(34)37-28-16-15-25-21(4)26(18-23-9-7-6-8-10-23)30(33)38-29(25)22(28)5/h6-16,19,27,32H,17-18H2,1-5H3/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=145.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.672 g/mol  logS: -9.11265  SlogP: 5.53721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524785  Sterimol/B1: 2.40229  Sterimol/B2: 2.85029  Sterimol/B3: 6.75467
  Sterimol/B4: 8.5557  Sterimol/L: 21.8906 
 
 Surface and Volume Properties
  Accessible surface: 822.602  Positive charged surface: 471.56  Negative charged surface: 351.041  Volume: 516.75
  Hydrophobic surface: 671.823  Hydrophilic surface: 150.779
 
 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.