NCID-ZINC04366352

MMsINC code: MMs02384237

• Type: Neutral
• Formula: C₁₇H₁₅N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1OC)c(N)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C17H15N3O8S2/c1-28-13-5-3-2-4-12(13)19-20-16-14(30(25,26)27)7-9-6-10(29(22,23)24)8-11(18)15(9)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)/b20-19+

Potential Energy
Epot(MMFF94)=103.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.452 g/mol
• logS: -4.66501
• SlogP: 1.9136
• Reactive groups: 0

Topological Properties

• Globularity: 0.0138485
• Sterimol/B1: 2.42138
• Sterimol/B2: 2.94539
• Sterimol/B3: 3.39843
• Sterimol/B4: 10.1083
• Sterimol/L: 18.0114

Surface and Volume Properties

• Accessible surface: 643.757
• Positive charged surface: 339.456
• Negative charged surface: 294.283
• Volume: 348.75
• Hydrophobic surface: 349.34
• Hydrophilic surface: 294.417

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0