NCID-ZINC04416136

MMsINC code: MMs02386023

• Type: Neutral
• Formula: C₁₈H₁₅N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1)c(NC(=O)C)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/b21-20+

Potential Energy
Epot(MMFF94)=88.653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.463 g/mol
• logS: -5.1032
• SlogP: 2.2812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0161107
• Sterimol/B1: 2.08813
• Sterimol/B2: 2.68932
• Sterimol/B3: 3.26412
• Sterimol/B4: 11.6565
• Sterimol/L: 17.9305

Surface and Volume Properties

• Accessible surface: 657.503
• Positive charged surface: 302.666
• Negative charged surface: 344.615
• Volume: 359.125
• Hydrophobic surface: 376.483
• Hydrophilic surface: 281.02

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