NCID-ZINC05045605

MMsINC code: MMs02431208

• Type: Ionized
• Formula: C₂₁H₁₆N₄O₈S₂-2
• SMILES: S(=O)(=O)([O-])c1ccc(N2N=C(C)\C(=C/c3c(nn(c3O)-c3ccc(S(=O)(=O)[O-])cc3)C)\C2=O)cc1
• InChI: InChI=1/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,26H,1-2H3,(H,28,29,30)(H,31,32,33)/p-2/b19-11+

Potential Energy
Epot(MMFF94)=131.391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.511 g/mol
• logS: -5.11832
• SlogP: 1.50062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0297688
• Sterimol/B1: 2.14847
• Sterimol/B2: 2.93428
• Sterimol/B3: 4.15688
• Sterimol/B4: 9.35906
• Sterimol/L: 22.493

Surface and Volume Properties

• Accessible surface: 735.098
• Positive charged surface: 285.47
• Negative charged surface: 449.628
• Volume: 410.625
• Hydrophobic surface: 416.119
• Hydrophilic surface: 318.979

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 2
• Oprea's lead like rule: 0