ANALYTICONDISCOVERY-ZINC04235431

MMsINC code: MMs00031419

• Type: Neutral
• Formula: C₂₅H₂₅N₃O₇S
• SMILES: S(=O)(=O)(NC1C2OCC(OC(=O)Nc3c4c(ccc3)cccc4)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C25H25N3O7S/c1-15(29)26-17-9-11-18(12-10-17)36(31,32)28-21-13-33-24-22(14-34-23(21)24)35-25(30)27-20-8-4-6-16-5-2-3-7-19(16)20/h2-12,21-24,28H,13-14H2,1H3,(H,26,29)(H,27,30)/t21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=123.18 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.555 g/mol
• logS: -5.9664
• SlogP: 2.86
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304437
• Sterimol/B1: 2.2944
• Sterimol/B2: 3.39794
• Sterimol/B3: 4.09202
• Sterimol/B4: 9.22417
• Sterimol/L: 23.3552

Surface and Volume Properties

• Accessible surface: 796.971
• Positive charged surface: 475.267
• Negative charged surface: 310.486
• Volume: 448.75
• Hydrophobic surface: 602.182
• Hydrophilic surface: 194.789

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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