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IBS-ZINC02146749

 MMsINC code: MMs01795163
Type: Neutral
Formula: C31H33NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1c2c(OC(=O)C(Cc3ccccc3)=C2C)cc(c1)C)
=O)c1ccc(cc1)C
InChI:   InChI=1/C31H33NO6S/c1-19(2)15-26(32-39(35,36)24-13-11-20(3)12-14-24)31(34)38-28-17-21(4)16-27-29(28)22(5)25(30(33)37-27)18-23-9-7-6-8-10-23/h6-14,16-17,19,26,32H,15,18H2,1-5H3/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=145.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.672 g/mol  logS: -9.4261  SlogP: 5.53721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290037  Sterimol/B1: 3.92611  Sterimol/B2: 4.19653  Sterimol/B3: 6.15883
  Sterimol/B4: 10.5027  Sterimol/L: 15.7666 
 
 Surface and Volume Properties
  Accessible surface: 777.589  Positive charged surface: 445.913  Negative charged surface: 331.677  Volume: 516.625
  Hydrophobic surface: 612.824  Hydrophilic surface: 164.765
 
 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.