ANALYTICONDISCOVERY-ZINC04221836

MMsINC code: MMs00030226

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₈S
• SMILES: S(=O)(=O)(CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)c1ccccc1
• InChI: InChI=1/C21H31N3O8S/c1-12(2)8-14(19(22)28)24-20(29)21(30)9-15(18(27)16(25)10-21)23-17(26)11-33(31,32)13-6-4-3-5-7-13/h3-7,12,14-16,18,25,27,30H,8-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)/t14-,15+,16-,18-,21+/m1/s1

Potential Energy
Epot(MMFF94)=101.675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.558 g/mol
• logS: -3.65345
• SlogP: -1.792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533128
• Sterimol/B1: 2.35746
• Sterimol/B2: 4.10054
• Sterimol/B3: 4.31582
• Sterimol/B4: 9.32589
• Sterimol/L: 20.7678

Surface and Volume Properties

• Accessible surface: 770.524
• Positive charged surface: 482.454
• Negative charged surface: 288.069
• Volume: 429.875
• Hydrophobic surface: 420.777
• Hydrophilic surface: 349.747

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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