ANALYTICONDISCOVERY-ZINC04221781

MMsINC code: MMs00030156

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₇S
• SMILES: S(=O)(=O)(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)c1ccccc1
• InChI: InChI=1/C21H29N3O7S/c1-12(2)8-16(20(22)28)24-21(29)13-9-15(19(27)17(25)10-13)23-18(26)11-32(30,31)14-6-4-3-5-7-14/h3-7,9,12,15-17,19,25,27H,8,10-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)/t15-,16-,17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=76.2971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.543 g/mol
• logS: -3.84978
• SlogP: -0.9868
• Reactive groups: 0

Topological Properties

• Globularity: 0.0963822
• Sterimol/B1: 2.59731
• Sterimol/B2: 4.13316
• Sterimol/B3: 5.04984
• Sterimol/B4: 9.36662
• Sterimol/L: 19.071

Surface and Volume Properties

• Accessible surface: 758.013
• Positive charged surface: 459.981
• Negative charged surface: 298.032
• Volume: 418.25
• Hydrophobic surface: 411.785
• Hydrophilic surface: 346.228

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 0