PUBCHEM-ZINC02243083

MMsINC code: MMs02884527

• Type: Neutral
• Formula: C₁₀H₈O₁₀S₃
• SMILES: S(O)(=O)(=O)c1cc2c(cc1O)c(S(O)(=O)=O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C10H8O10S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=30.1946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.362 g/mol
• logS: -3.05102
• SlogP: -1.4116
• Reactive groups: 0

Topological Properties

• Globularity: 0.0390303
• Sterimol/B1: 2.60854
• Sterimol/B2: 3.41291
• Sterimol/B3: 3.51094
• Sterimol/B4: 7.1611
• Sterimol/L: 13.8201

Surface and Volume Properties

• Accessible surface: 502.113
• Positive charged surface: 170.393
• Negative charged surface: 320.65
• Volume: 249.25
• Hydrophobic surface: 115.589
• Hydrophilic surface: 386.524

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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