ANALYTICONDISCOVERY-ZINC04236780

MMsINC code: MMs00032641

• 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)=212.747 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: 0.0725048
• Sterimol/B1: 1.969
• Sterimol/B2: 3.88257
• Sterimol/B3: 4.83771
• Sterimol/B4: 10.5546
• Sterimol/L: 20.8912

Surface and Volume Properties

• Accessible surface: 831.195
• Positive charged surface: 584.294
• Negative charged surface: 246.902
• Volume: 516.25
• Hydrophobic surface: 610.544
• Hydrophilic surface: 220.651

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