CHEMSTAR-ZINC01669724

MMsINC code: MMs01078991

• Type: Neutral
• Formula: C₁₀H₈O₁₀S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2O)cc(S(O)(=O)=O)c1
• InChI: InChI=1/C10H8O10S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=36.4288 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: 0.0478394
• Sterimol/B1: 3.02221
• Sterimol/B2: 3.02836
• Sterimol/B3: 4.12964
• Sterimol/B4: 6.41305
• Sterimol/L: 13.325

Surface and Volume Properties

• Accessible surface: 487.414
• Positive charged surface: 168.508
• Negative charged surface: 310.578
• Volume: 250.375
• Hydrophobic surface: 116.025
• Hydrophilic surface: 371.389

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