NCID-ZINC05542051

MMsINC code: MMs02472377

• Type: Neutral
• Formula: C₇H₆O₁₄S₃
• SMILES: S(Oc1c(OS(O)(=O)=O)cc(cc1OS(O)(=O)=O)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C7H6O14S3/c8-7(9)3-1-4(19-22(10,11)12)6(21-24(16,17)18)5(2-3)20-23(13,14)15/h1-2H,(H,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)

Potential Energy
Epot(MMFF94)=26.4682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.309 g/mol
• logS: -1.90283
• SlogP: -2.7675
• Reactive groups: 0

Topological Properties

• Globularity: 0.321112
• Sterimol/B1: 3.12151
• Sterimol/B2: 3.97382
• Sterimol/B3: 4.47971
• Sterimol/B4: 8.01785
• Sterimol/L: 11.5265

Surface and Volume Properties

• Accessible surface: 497.78
• Positive charged surface: 189.836
• Negative charged surface: 307.944
• Volume: 242.75
• Hydrophobic surface: 48.8338
• Hydrophilic surface: 448.9462

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• 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: 1