ANALYTICONDISCOVERY-ZINC04235713

MMsINC code: MMs00031521

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₈S
• SMILES: S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(C)C)C2OC1)c1cc(OC)ccc1OC
• InChI: InChI=1/C24H30N2O8S/c1-14(2)15-5-7-16(8-6-15)25-24(27)34-20-13-33-22-18(12-32-23(20)22)26-35(28,29)21-11-17(30-3)9-10-19(21)31-4/h5-11,14,18,20,22-23,26H,12-13H2,1-4H3,(H,25,27)/t18-,20+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=118.062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.576 g/mol
• logS: -5.48419
• SlogP: 2.889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542951
• Sterimol/B1: 3.81443
• Sterimol/B2: 4.99075
• Sterimol/B3: 5.53738
• Sterimol/B4: 7.08583
• Sterimol/L: 21.137

Surface and Volume Properties

• Accessible surface: 798.14
• Positive charged surface: 563.225
• Negative charged surface: 234.915
• Volume: 456.875
• Hydrophobic surface: 591.692
• Hydrophilic surface: 206.448

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0