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IBS-ZINC02091588

 MMsINC code: MMs01782377
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H29NO6S/c1-15(2)14-22(27-34(30,31)18-10-8-16(3)9-11-18)26(29)32-23-13-12-20-19-6-5-7-21(19)25(28)33-24(20)17(23)4/h8-13,15,22,27H,5-7,14H2,1-4H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=115.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -7.70382  SlogP: 4.45854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497678  Sterimol/B1: 2.51376  Sterimol/B2: 2.95098  Sterimol/B3: 6.69405
  Sterimol/B4: 8.08904  Sterimol/L: 20.5826 
 
 Surface and Volume Properties
  Accessible surface: 737.08  Positive charged surface: 446.912  Negative charged surface: 290.168  Volume: 445.5
  Hydrophobic surface: 572.172  Hydrophilic surface: 164.908
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.