PUBCHEM-ZINC02913583

MMsINC code: MMs02958442

• Type: Ionized
• Formula: C₁₆H₆O₁₀S-4
• SMILES: S(=O)(=O)(c1cc(ccc1C(=O)[O-])C(=O)[O-])c1cc(ccc1C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C16H10O10S/c17-13(18)7-1-3-9(15(21)22)11(5-7)27(25,26)12-6-8(14(19)20)2-4-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4

Potential Energy
Epot(MMFF94)=116.569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.28 g/mol
• logS: -4.26883
• SlogP: -4.0266
• Reactive groups: 0

Topological Properties

• Globularity: 0.143979
• Sterimol/B1: 3.48302
• Sterimol/B2: 3.48314
• Sterimol/B3: 4.78269
• Sterimol/B4: 4.83541
• Sterimol/L: 16.1022

Surface and Volume Properties

• Accessible surface: 523.884
• Positive charged surface: 151.131
• Negative charged surface: 372.753
• Volume: 292.125
• Hydrophobic surface: 172.888
• Hydrophilic surface: 350.996

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 8
• 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: 0