NCID-ZINC01627220

MMsINC code: MMs02273477

• Type: Neutral
• Formula: C₆H₆O₉S₃
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc(S(O)(=O)=O)c1
• InChI: InChI=1/C6H6O9S3/c7-16(8,9)4-1-5(17(10,11)12)3-6(2-4)18(13,14)15/h1-3H,(H,7,8,9)(H,10,11,12)(H,13,14,15)

Potential Energy
Epot(MMFF94)=1.59385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.303 g/mol
• logS: -1.53509
• SlogP: -2.2704
• Reactive groups: 0

Topological Properties

• Globularity: 0.101457
• Sterimol/B1: 2.83565
• Sterimol/B2: 2.89083
• Sterimol/B3: 4.30923
• Sterimol/B4: 6.70079
• Sterimol/L: 10.6003

Surface and Volume Properties

• Accessible surface: 431.851
• Positive charged surface: 128.421
• Negative charged surface: 303.43
• Volume: 198.75
• Hydrophobic surface: 72.5203
• Hydrophilic surface: 359.3307

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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