NCID-ZINC05542799

MMsINC code: MMs02472780

• Type: Neutral
• Formula: C₁₆H₁₁N₃O₁₂S₃
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccc([N+](=O)[O-])cc2S(O)(=O)=O)c1O
• InChI: InChI=1/C16H11N3O12S3/c20-16-14(34(29,30)31)6-8-5-10(32(23,24)25)2-3-11(8)15(16)18-17-12-4-1-9(19(21)22)7-13(12)33(26,27)28/h1-7,20H,(H,23,24,25)(H,26,27,28)(H,29,30,31)/b18-17+

Potential Energy
Epot(MMFF94)=84.9636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.471 g/mol
• logS: -5.73405
• SlogP: 0.912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164035
• Sterimol/B1: 2.98518
• Sterimol/B2: 3.12294
• Sterimol/B3: 3.36387
• Sterimol/B4: 9.54866
• Sterimol/L: 18.0406

Surface and Volume Properties

• Accessible surface: 676.129
• Positive charged surface: 229.351
• Negative charged surface: 435.707
• Volume: 365.625
• Hydrophobic surface: 247.241
• Hydrophilic surface: 428.888

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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