ANALYTICONDISCOVERY-ZINC04222339

MMsINC code: MMs00030770

• Type: Neutral
• Formula: C₃₁H₄₃N₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H43N3O5S/c1-29(2,3)20-8-6-19(7-9-20)27(38)33-28-32-26-21(16-25(37)34-12-14-39-15-13-34)30(4)11-10-24(36)31(5,18-35)23(30)17-22(26)40-28/h6-9,21,23-24,35-36H,10-18H2,1-5H3,(H,32,33,38)/t21-,23+,24-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=255.511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.767 g/mol
• logS: -6.57838
• SlogP: 4.35727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0422983
• Sterimol/B1: 2.6807
• Sterimol/B2: 4.82612
• Sterimol/B3: 5.64188
• Sterimol/B4: 7.47359
• Sterimol/L: 21.687

Surface and Volume Properties

• Accessible surface: 841.289
• Positive charged surface: 601.354
• Negative charged surface: 239.935
• Volume: 542.125
• Hydrophobic surface: 604.187
• Hydrophilic surface: 237.102

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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