NCID-ZINC04803998

MMsINC code: MMs02408321

• Type: Ionized
• Formula: C₂₂H₁₄N₄O₇S₂-2
• SMILES: S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc(N=Nc3ccccc3)cc1)c(S(=O)(=O)[O-])ccc2
• InChI: InChI=1/C22H16N4O7S2/c27-22-20-14(5-4-8-18(20)34(28,29)30)13-19(35(31,32)33)21(22)26-25-17-11-9-16(10-12-17)24-23-15-6-2-1-3-7-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2/b24-23+,26-25+

Potential Energy
Epot(MMFF94)=86.6672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.507 g/mol
• logS: -6.92959
• SlogP: 5.1844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0195783
• Sterimol/B1: 3.46406
• Sterimol/B2: 3.76435
• Sterimol/B3: 5.16625
• Sterimol/B4: 6.60527
• Sterimol/L: 22.4864

Surface and Volume Properties

• Accessible surface: 729.513
• Positive charged surface: 274.153
• Negative charged surface: 444.11
• Volume: 407.25
• Hydrophobic surface: 518.732
• Hydrophilic surface: 210.781

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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