ANALYTICONDISCOVERY-ZINC04222520

MMsINC code: MMs00030973

• Type: Neutral
• Formula: C₂₉H₄₃N₃O₄S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NC(CC(C)C)CO)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H43N3O4S/c1-18(2)12-20(16-33)31-25(36)13-21-26-22(37-27(32-26)30-15-19-8-6-5-7-9-19)14-23-28(21,3)11-10-24(35)29(23,4)17-34/h5-9,18,20-21,23-24,33-35H,10-17H2,1-4H3,(H,30,32)(H,31,36)/t20-,21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=197.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.746 g/mol
• logS: -5.32456
• SlogP: 4.35037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823513
• Sterimol/B1: 2.0046
• Sterimol/B2: 3.61366
• Sterimol/B3: 5.3766
• Sterimol/B4: 11.7238
• Sterimol/L: 18.6094

Surface and Volume Properties

• Accessible surface: 829.92
• Positive charged surface: 578.166
• Negative charged surface: 251.754
• Volume: 516.75
• Hydrophobic surface: 594.067
• Hydrophilic surface: 235.853

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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