IBS-ZINC02094027

MMsINC code: MMs01783020

• Type: Neutral
• Formula: C₃₁H₂₈N₂O₆S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(cc1)C
• InChI: InChI=1/C31H28N2O6S/c1-18-10-12-21(13-11-18)40(36,37)33-27(16-20-17-32-26-9-4-3-6-22(20)26)31(35)38-28-15-14-24-23-7-5-8-25(23)30(34)39-29(24)19(28)2/h3-4,6,9-15,17,27,32-33H,5,7-8,16H2,1-2H3/t27-/m0/s1

Potential Energy
Epot(MMFF94)=117.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.639 g/mol
• logS: -8.26367
• SlogP: 5.13641
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787293
• Sterimol/B1: 2.47579
• Sterimol/B2: 4.45772
• Sterimol/B3: 4.62315
• Sterimol/B4: 11.3106
• Sterimol/L: 20.528

Surface and Volume Properties

• Accessible surface: 812.468
• Positive charged surface: 483.437
• Negative charged surface: 326.322
• Volume: 506.375
• Hydrophobic surface: 649.56
• Hydrophilic surface: 162.908

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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