PUBCHEM-ZINC02243085

MMsINC code: MMs02884529

• Type: Neutral
• Formula: C₁₀H₉NO₉S₃
• SMILES: S(O)(=O)(=O)c1cc(N)cc2c1cc(S(O)(=O)=O)cc2S(O)(=O)=O
• InChI: InChI=1/C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=44.023 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: 0.050141
• Sterimol/B1: 2.93775
• Sterimol/B2: 3.26588
• Sterimol/B3: 3.6492
• Sterimol/B4: 6.92029
• Sterimol/L: 11.9498

Surface and Volume Properties

• Accessible surface: 501.243
• Positive charged surface: 181.776
• Negative charged surface: 308.395
• Volume: 253.5
• Hydrophobic surface: 98.5025
• Hydrophilic surface: 402.7405

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