FDA-ZINC03830554

MMsINC code: MMs01726450

• Type: Neutral
• Formula: C₃₂H₂₄N₆O₆S₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2ccc(cc2)-c2ccc(N=Nc3cc(S(O)(=O)=O)c4c(cccc4)c3N)cc2)c(N)c2c1cccc2
• InChI: InChI=1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+

Potential Energy
Epot(MMFF94)=204.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 652.712 g/mol
• logS: -10.8945
• SlogP: 7.0172
• Reactive groups: 0

Topological Properties

• Globularity: 0.00162663
• Sterimol/B1: 2.62536
• Sterimol/B2: 3.16087
• Sterimol/B3: 5.22073
• Sterimol/B4: 6.76016
• Sterimol/L: 29.0007

Surface and Volume Properties

• Accessible surface: 942.898
• Positive charged surface: 408.454
• Negative charged surface: 501.231
• Volume: 551.25
• Hydrophobic surface: 634.104
• Hydrophilic surface: 308.794

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 3
• Oprea's lead like rule: 0