ALFAAESAR-ZINC01673396

MMsINC code: MMs00021709

• Type: Neutral
• Formula: C₁₀H₉NO₉S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2N)cc(S(O)(=O)=O)c1
• InChI: InChI=1/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=53.7395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.378 g/mol
• logS: -3.13385
• SlogP: -1.535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469163
• Sterimol/B1: 2.83213
• Sterimol/B2: 3.27968
• Sterimol/B3: 4.04089
• Sterimol/B4: 6.49986
• Sterimol/L: 13.3294

Surface and Volume Properties

• Accessible surface: 495.322
• Positive charged surface: 177.232
• Negative charged surface: 307.671
• Volume: 252.25
• Hydrophobic surface: 123.414
• Hydrophilic surface: 371.908

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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: 1