ANALYTICONDISCOVERY-ZINC04151716

MMsINC code: MMs00029487

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₇S
• SMILES: s1cccc1CC(=O)NC1CC(N(CC1)C(=O)CCC(O)=O)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C22H31N3O7S/c1-13(2)20(22(31)32-3)24-21(30)16-11-14(23-17(26)12-15-5-4-10-33-15)8-9-25(16)18(27)6-7-19(28)29/h4-5,10,13-14,16,20H,6-9,11-12H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)/t14-,16-,20+/m0/s1

Potential Energy
Epot(MMFF94)=108.908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.57 g/mol
• logS: -3.08928
• SlogP: 0.94497
• Reactive groups: 0

Topological Properties

• Globularity: 0.116963
• Sterimol/B1: 2.37473
• Sterimol/B2: 4.14197
• Sterimol/B3: 4.93206
• Sterimol/B4: 12.622
• Sterimol/L: 19.7932

Surface and Volume Properties

• Accessible surface: 781.439
• Positive charged surface: 516.591
• Negative charged surface: 264.849
• Volume: 438.5
• Hydrophobic surface: 556.387
• Hydrophilic surface: 225.052

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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