NCID-ZINC04726982

MMsINC code: MMs02398761

• Type: Neutral
• Formula: C₂₂H₁₆N₄O₁₀S₃
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc2)c1O
• InChI: InChI=1/C22H16N4O10S3/c27-22-20(39(34,35)36)12-13-11-18(38(31,32)33)9-10-19(13)21(22)26-25-15-3-1-14(2-4-15)23-24-16-5-7-17(8-6-16)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)=103.546 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: 0.00649005
• Sterimol/B1: 2.92651
• Sterimol/B2: 3.29531
• Sterimol/B3: 4.41543
• Sterimol/B4: 9.36309
• Sterimol/L: 23.3901

Surface and Volume Properties

• Accessible surface: 823.461
• Positive charged surface: 333.704
• Negative charged surface: 478.686
• Volume: 446.375
• Hydrophobic surface: 444.563
• Hydrophilic surface: 378.898

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