NCID-ZINC01732288

MMsINC code: MMs02355062

• Type: Ionized
• Formula: C₉H₁₀O₇S₂-2
• 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)/p-2/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=75.5752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.304 g/mol
• logS: -1.42254
• SlogP: -0.3779
• Reactive groups: 0

Topological Properties

• Globularity: 0.268825
• Sterimol/B1: 3.48239
• Sterimol/B2: 3.5979
• Sterimol/B3: 3.90739
• Sterimol/B4: 6.67529
• Sterimol/L: 11.8725

Surface and Volume Properties

• Accessible surface: 435.708
• Positive charged surface: 148.856
• Negative charged surface: 286.852
• Volume: 218.375
• Hydrophobic surface: 190.27
• Hydrophilic surface: 245.438

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 6
• 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