ACROSORGANICS-ZINC00153770

MMsINC code: MMs00004794

• Type: Ionized
• Formula: C₈H₇O₄S-
• SMILES: S(=O)(=O)(C)c1cc(ccc1)C(=O)[O-]
• InChI: InChI=1/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=32.3963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.206 g/mol
• logS: -1.75542
• SlogP: -0.5464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901564
• Sterimol/B1: 2.39874
• Sterimol/B2: 3.8952
• Sterimol/B3: 4.39107
• Sterimol/B4: 5.13353
• Sterimol/L: 11.0355

Surface and Volume Properties

• Accessible surface: 359.412
• Positive charged surface: 141.314
• Negative charged surface: 218.098
• Volume: 164.25
• Hydrophobic surface: 200.341
• Hydrophilic surface: 159.071

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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