NCID-ZINC04758265

MMsINC code: MMs02400576

• Type: Neutral
• Formula: C₂₂H₁₆N₄O₁₀S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1ccc(N=Nc2ccc(S(O)(=O)=O)cc2)cc1
• InChI: InChI=1/C22H16N4O10S3/c27-19-10-1-13-11-18(38(31,32)33)12-20(39(34,35)36)21(13)22(19)26-25-15-4-2-14(3-5-15)23-24-16-6-8-17(9-7-16)37(28,29)30/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b24-23+,26-25+

Potential Energy
Epot(MMFF94)=132.77 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.586 g/mol
• logS: -6.83662
• SlogP: 3.4192
• Reactive groups: 0

Topological Properties

• Globularity: 0.00754634
• Sterimol/B1: 2.71141
• Sterimol/B2: 2.85775
• Sterimol/B3: 3.5015
• Sterimol/B4: 8.63051
• Sterimol/L: 23.4996

Surface and Volume Properties

• Accessible surface: 783.442
• Positive charged surface: 330.139
• Negative charged surface: 443.52
• Volume: 441.875
• Hydrophobic surface: 425.488
• Hydrophilic surface: 357.954

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• 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