NCID-ZINC04772361

MMsINC code: MMs02403102

• Type: Neutral
• Formula: C₂₁H₁₈N₆O₄S
• SMILES: S(=O)(=O)(N)c1ccc(N=Nc2[nH]cc(n2)CC\N=C/2\CC(=O)C(=O)c3c\2cccc3)cc1
• InChI: InChI=1/C21H18N6O4S/c22-32(30,31)15-7-5-13(6-8-15)26-27-21-24-12-14(25-21)9-10-23-18-11-19(28)20(29)17-4-2-1-3-16(17)18/h1-8,12H,9-11H2,(H,24,25)(H2,22,30,31)/b23-18+,27-26+

Potential Energy
Epot(MMFF94)=79.3565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.479 g/mol
• logS: -5.75924
• SlogP: 2.65977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0355538
• Sterimol/B1: 2.35036
• Sterimol/B2: 2.88246
• Sterimol/B3: 5.02293
• Sterimol/B4: 8.05196
• Sterimol/L: 22.159

Surface and Volume Properties

• Accessible surface: 735.501
• Positive charged surface: 404.287
• Negative charged surface: 331.214
• Volume: 386.75
• Hydrophobic surface: 430.628
• Hydrophilic surface: 304.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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: 0
• Oprea's lead like rule: 0