FDA-ZINC03830554

MMsINC code: MMs01726451

• Type: Ionized
• Formula: C₃₂H₂₂N₆O₆S₂-2
• 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)/p-2/b37-35+,38-36+

Potential Energy
Epot(MMFF94)=178.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 650.696 g/mol
• logS: -11.0376
• SlogP: 7.4634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0237835
• Sterimol/B1: 3.53407
• Sterimol/B2: 3.93587
• Sterimol/B3: 5.0337
• Sterimol/B4: 5.8464
• Sterimol/L: 29.0831

Surface and Volume Properties

• Accessible surface: 960.798
• Positive charged surface: 411.646
• Negative charged surface: 521.903
• Volume: 554.875
• Hydrophobic surface: 656.837
• Hydrophilic surface: 303.961

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 6
• 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