NCID-ZINC04409142

MMsINC code: MMs02385314

• Type: Neutral
• Formula: C₁₆H₁₁N₃O₁₀S₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2c3c(c(O)cc(S(O)(=O)=O)c3)c(O)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1/C16H11N3O10S2/c20-13-4-2-11(10-6-9(30(24,25)26)7-14(21)16(10)13)18-17-8-1-3-12(19(22)23)15(5-8)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)/b18-17+

Potential Energy
Epot(MMFF94)=83.819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.407 g/mol
• logS: -5.32203
• SlogP: 1.9366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0126957
• Sterimol/B1: 2.59127
• Sterimol/B2: 3.33353
• Sterimol/B3: 4.95983
• Sterimol/B4: 6.94647
• Sterimol/L: 16.7075

Surface and Volume Properties

• Accessible surface: 623.171
• Positive charged surface: 240.886
• Negative charged surface: 373.454
• Volume: 338.375
• Hydrophobic surface: 251.538
• Hydrophilic surface: 371.633

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