ANALYTICONDISCOVERY-ZINC04236779

MMsINC code: MMs00032640

• Type: Neutral
• Formula: C₂₉H₄₄N₂O₅S
• SMILES: S(C)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCC(CC3)C)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C29H44N2O5S/c1-19-11-14-31(15-12-19)26(34)17-22-23(33)8-9-24-28(22,2)13-10-25(29(24,3)18-32)36-27(35)30-20-6-5-7-21(16-20)37-4/h5-7,16,19,22-25,32-33H,8-15,17-18H2,1-4H3,(H,30,35)/t22-,23-,24-,25-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=214.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.746 g/mol
• logS: -5.62505
• SlogP: 5.16
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635712
• Sterimol/B1: 2.4136
• Sterimol/B2: 4.57988
• Sterimol/B3: 6.53869
• Sterimol/B4: 7.07721
• Sterimol/L: 22.9187

Surface and Volume Properties

• Accessible surface: 823.746
• Positive charged surface: 576.554
• Negative charged surface: 247.192
• Volume: 517.25
• Hydrophobic surface: 602.054
• Hydrophilic surface: 221.692

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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