FDA-ZINC08101063

MMsINC code: MMs01727561

• Type: Neutral
• Formula: C₃₄H₂₈N₆O₁₄S₄
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)c2c(c1N)c(O)c(N=Nc1ccc(cc1C)-c1cc(C)c(N=Nc3ccc4c(c(N)c(S(O)(=O)=O)cc4S(O)(=O)=O)c3O)cc1)cc2
• InChI: InChI=1/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+

Potential Energy
Epot(MMFF94)=245.538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 872.89 g/mol
• logS: -10.5917
• SlogP: 4.40724
• Reactive groups: 0

Topological Properties

• Globularity: 0.00293947
• Sterimol/B1: 2.17709
• Sterimol/B2: 3.13565
• Sterimol/B3: 3.18923
• Sterimol/B4: 8.5374
• Sterimol/L: 32.0636

Surface and Volume Properties

• Accessible surface: 1105.57
• Positive charged surface: 489.853
• Negative charged surface: 585.516
• Volume: 667.5
• Hydrophobic surface: 531.433
• Hydrophilic surface: 574.137

Pharmacophoric Properties

• Hydrogen bond donors: 16
• Hydrogen bond acceptors: 18
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 4
• Oprea's lead like rule: 0