NCID-ZINC01627220

MMsINC code: MMs02273478

• Type: Ionized
• Formula: C₆H₃O₉S₃-3
• 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)/p-3

Potential Energy
Epot(MMFF94)=60.2484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.279 g/mol
• logS: -1.74965
• SlogP: -1.6011
• Reactive groups: 0

Topological Properties

• Globularity: 0.100874
• Sterimol/B1: 3.2346
• Sterimol/B2: 3.23733
• Sterimol/B3: 4.76872
• Sterimol/B4: 5.41528
• Sterimol/L: 10.9353

Surface and Volume Properties

• Accessible surface: 409.716
• Positive charged surface: 46.0321
• Negative charged surface: 363.684
• Volume: 191
• Hydrophobic surface: 69.1986
• Hydrophilic surface: 340.5174

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 9
• 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