ANALYTICONDISCOVERY-ZINC04222857

MMsINC code: MMs00031358

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₈S
• SMILES: S(=O)(=O)(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(=O)C)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C23H25N3O8S/c1-13(27)15-4-3-5-17(10-15)25-23(29)34-20-12-33-21-19(11-32-22(20)21)26-35(30,31)18-8-6-16(7-9-18)24-14(2)28/h3-10,19-22,26H,11-12H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=114.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.532 g/mol
• logS: -4.40079
• SlogP: 1.9094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502086
• Sterimol/B1: 2.85009
• Sterimol/B2: 3.57847
• Sterimol/B3: 4.96219
• Sterimol/B4: 9.00668
• Sterimol/L: 21.2688

Surface and Volume Properties

• Accessible surface: 788.409
• Positive charged surface: 485.832
• Negative charged surface: 302.577
• Volume: 436.625
• Hydrophobic surface: 546.732
• Hydrophilic surface: 241.677

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0