PUBCHEM-ZINC03134111

MMsINC code: MMs02999542

• Type: Neutral
• Formula: C₁₀H₁₀O₇S₂
• SMILES: S(O)(=O)(=O)C1CCc2c(cc(S(O)(=O)=O)cc2)C1=O
• InChI: InChI=1/C10H10O7S2/c11-10-8-5-7(18(12,13)14)3-1-6(8)2-4-9(10)19(15,16)17/h1,3,5,9H,2,4H2,(H,12,13,14)(H,15,16,17)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=11.6757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.315 g/mol
• logS: -2.14605
• SlogP: -0.81283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0528278
• Sterimol/B1: 2.75199
• Sterimol/B2: 3.27139
• Sterimol/B3: 3.51676
• Sterimol/B4: 5.48433
• Sterimol/L: 13.6994

Surface and Volume Properties

• Accessible surface: 447.581
• Positive charged surface: 199.007
• Negative charged surface: 248.574
• Volume: 222.75
• Hydrophobic surface: 189.703
• Hydrophilic surface: 257.878

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1