NCID-ZINC03875879

MMsINC code: MMs02381808

• Type: Neutral
• Formula: C₁₈H₁₆N₄O₁₀S₃
• SMILES: S(=O)(=O)(N)c1ccc(N=Nc2c(O)c3cc(NC(=O)C)c(S(O)(=O)=O)cc3cc2S(O)(=O)=O)cc1
• InChI: InChI=1/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

Potential Energy
Epot(MMFF94)=70.5694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.542 g/mol
• logS: -5.32981
• SlogP: 0.9286
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164772
• Sterimol/B1: 2.33753
• Sterimol/B2: 3.20197
• Sterimol/B3: 3.72477
• Sterimol/B4: 11.0605
• Sterimol/L: 19.7519

Surface and Volume Properties

• Accessible surface: 729.46
• Positive charged surface: 326.948
• Negative charged surface: 390.55
• Volume: 399.625
• Hydrophobic surface: 312.476
• Hydrophilic surface: 416.984

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0