ANALYTICONDISCOVERY-ZINC04235710

MMsINC code: MMs00031520

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₇S
• SMILES: S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(C)C)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C24H29N3O7S/c1-14(2)16-4-6-18(7-5-16)26-24(29)34-21-13-33-22-20(12-32-23(21)22)27-35(30,31)19-10-8-17(9-11-19)25-15(3)28/h4-11,14,20-23,27H,12-13H2,1-3H3,(H,25,28)(H,26,29)/t20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=112.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.576 g/mol
• logS: -5.59288
• SlogP: 2.8302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370631
• Sterimol/B1: 2.88942
• Sterimol/B2: 4.28112
• Sterimol/B3: 4.997
• Sterimol/B4: 8.17974
• Sterimol/L: 23.2714

Surface and Volume Properties

• Accessible surface: 814.574
• Positive charged surface: 526.823
• Negative charged surface: 287.751
• Volume: 450.75
• Hydrophobic surface: 571.046
• Hydrophilic surface: 243.528

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