NCID-ZINC04522189

MMsINC code: MMs02389006

• Type: Neutral
• Formula: C₂₀H₁₆N₆O₉S₃
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(N=Nc2c(O)c3c(cc2S(O)(=O)=O)cc(S(O)(=O)=O)cc3N)cc1
• InChI: InChI=1/C20H16N6O9S3/c21-15-10-14(37(30,31)32)8-11-9-16(38(33,34)35)18(19(27)17(11)15)25-24-12-2-4-13(5-3-12)36(28,29)26-20-22-6-1-7-23-20/h1-10,27H,21H2,(H,22,23,26)(H,30,31,32)(H,33,34,35)/b25-24+

Potential Energy
Epot(MMFF94)=60.2682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.579 g/mol
• logS: -5.78107
• SlogP: 1.4958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492937
• Sterimol/B1: 2.80014
• Sterimol/B2: 3.96148
• Sterimol/B3: 6.31385
• Sterimol/B4: 7.38785
• Sterimol/L: 20.3808

Surface and Volume Properties

• Accessible surface: 762.642
• Positive charged surface: 377.203
• Negative charged surface: 373.613
• Volume: 428.25
• Hydrophobic surface: 356.167
• Hydrophilic surface: 406.475

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 13
• 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