PUBCHEM-ZINC03132120

MMsINC code: MMs02999001

• Type: Ionized
• Formula: C₁₈H₈O₁₀S₄-2
• SMILES: S(=O)(=O)([O-])c1cc2S(=O)(=O)c3c(-c2cc1)cc1-c2c(S(=O)(=O)c1c3)cc(S(=O)(=O)[O-])cc2
• InChI: InChI=1/C18H10O10S4/c19-29(20)15-5-9(31(23,24)25)1-3-11(15)13-7-14-12-4-2-10(32(26,27)28)6-16(12)30(21,22)18(14)8-17(13)29/h1-8H,(H,23,24,25)(H,26,27,28)/p-2

Potential Energy
Epot(MMFF94)=93.0634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.516 g/mol
• logS: -7.11892
• SlogP: 1.1212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0157841
• Sterimol/B1: 2.51846
• Sterimol/B2: 3.21735
• Sterimol/B3: 3.23899
• Sterimol/B4: 6.86971
• Sterimol/L: 18.9323

Surface and Volume Properties

• Accessible surface: 629.361
• Positive charged surface: 124.58
• Negative charged surface: 483.038
• Volume: 352.75
• Hydrophobic surface: 256.975
• Hydrophilic surface: 372.386

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 6
• 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: 0