NCID-ZINC01681589

MMsINC code: MMs02315469

• Type: Ionized
• Formula: C₁₀H₇O₄S-
• SMILES: S(Oc1c2c(ccc1)cccc2)(=O)(=O)[O-]
• InChI: InChI=1/C10H8O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1

Potential Energy
Epot(MMFF94)=44.0527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.228 g/mol
• logS: -3.51713
• SlogP: 1.6788
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399006
• Sterimol/B1: 2.60297
• Sterimol/B2: 3.38887
• Sterimol/B3: 3.5285
• Sterimol/B4: 5.87858
• Sterimol/L: 11.495

Surface and Volume Properties

• Accessible surface: 385.765
• Positive charged surface: 141.878
• Negative charged surface: 233.775
• Volume: 181
• Hydrophobic surface: 263.846
• Hydrophilic surface: 121.919

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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