NCID-ZINC01732289

MMsINC code: MMs02355063

• Type: Neutral
• Formula: C₉H₁₂O₇S₂
• SMILES: S(O)(=O)(=O)C(CC(S(O)(=O)=O)O)c1ccccc1
• InChI: InChI=1/C9H12O7S2/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16)/t8-,9-/m1/s1

Potential Energy
Epot(MMFF94)=49.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.32 g/mol
• logS: -1.2795
• SlogP: -0.8241
• Reactive groups: 0

Topological Properties

• Globularity: 0.270449
• Sterimol/B1: 2.25282
• Sterimol/B2: 3.5082
• Sterimol/B3: 4.17111
• Sterimol/B4: 7.49456
• Sterimol/L: 11.2363

Surface and Volume Properties

• Accessible surface: 446.186
• Positive charged surface: 205.311
• Negative charged surface: 240.875
• Volume: 220.25
• Hydrophobic surface: 188.373
• Hydrophilic surface: 257.813

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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