ANALYTICONDISCOVERY-ZINC04150047

MMsINC code: MMs00029314

• Type: Neutral
• Formula: C₂₉H₄₁N₃O₅S₂
• SMILES: s1c2c(nc1NS(=O)(=O)c1ccc(cc1)C)C(CC(=O)N1CCC(CC1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H41N3O5S2/c1-18-5-7-20(8-6-18)39(36,37)31-27-30-26-21(15-25(35)32-13-10-19(2)11-14-32)28(3)12-9-24(34)29(4,17-33)23(28)16-22(26)38-27/h5-8,19,21,23-24,33-34H,9-17H2,1-4H3,(H,30,31)/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=189.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.795 g/mol
• logS: -5.70246
• SlogP: 4.31639
• Reactive groups: 0

Topological Properties

• Globularity: 0.161071
• Sterimol/B1: 2.24925
• Sterimol/B2: 3.36792
• Sterimol/B3: 7.84738
• Sterimol/B4: 12.3114
• Sterimol/L: 17.8251

Surface and Volume Properties

• Accessible surface: 828.271
• Positive charged surface: 567.992
• Negative charged surface: 260.279
• Volume: 523.625
• Hydrophobic surface: 591.586
• Hydrophilic surface: 236.685

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