NCID-ZINC05012319

MMsINC code: MMs02428022

• Type: Neutral
• Formula: C₁₇H₁₆N₈O₅S
• SMILES: S=C1NC(=Nc2[nH]c(nc12)N=Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C17H16N8O5S/c18-16-21-12-11(14(31)23-16)20-17(22-12)25-24-8-3-1-7(2-4-8)13(28)19-9(15(29)30)5-6-10(26)27/h1-4,9H,5-6H2,(H,19,28)(H,26,27)(H,29,30)(H4,18,20,21,22,23,31)/b25-24+/t9-/m0/s1

Potential Energy
Epot(MMFF94)=50.6668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.432 g/mol
• logS: -5.17638
• SlogP: 1.0978
• Reactive groups: 0

Topological Properties

• Globularity: 0.028855
• Sterimol/B1: 2.34245
• Sterimol/B2: 2.85414
• Sterimol/B3: 4.90055
• Sterimol/B4: 8.35197
• Sterimol/L: 20.8684

Surface and Volume Properties

• Accessible surface: 712.062
• Positive charged surface: 388.571
• Negative charged surface: 323.491
• Volume: 364.75
• Hydrophobic surface: 247.193
• Hydrophilic surface: 464.869

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0