ANALYTICONDISCOVERY-ZINC04221866

MMsINC code: MMs00030254

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₇S
• SMILES: s1cccc1CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C23H29N3O7S/c1-33-14-6-4-13(5-7-14)9-16(21(24)30)26-22(31)23(32)11-17(20(29)18(27)12-23)25-19(28)10-15-3-2-8-34-15/h2-8,16-18,20,27,29,32H,9-12H2,1H3,(H2,24,30)(H,25,28)(H,26,31)/t16-,17-,18+,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=133.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.565 g/mol
• logS: -3.67479
• SlogP: -0.75656
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469386
• Sterimol/B1: 2.56009
• Sterimol/B2: 2.68758
• Sterimol/B3: 4.65814
• Sterimol/B4: 10.6876
• Sterimol/L: 20.9371

Surface and Volume Properties

• Accessible surface: 767.585
• Positive charged surface: 494.905
• Negative charged surface: 272.68
• Volume: 440.75
• Hydrophobic surface: 509.47
• Hydrophilic surface: 258.115

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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