NCID-ZINC01609710

MMsINC code: MMs02260761

• Type: Ionized
• Formula: C₈H₇O₅S-
• SMILES: S(Oc1ccccc1C(=O)[O-])(=O)(=O)C
• InChI: InChI=1/C8H8O5S/c1-14(11,12)13-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=38.1674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.205 g/mol
• logS: -1.8882
• SlogP: -0.6115
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736275
• Sterimol/B1: 2.96776
• Sterimol/B2: 3.05957
• Sterimol/B3: 3.72038
• Sterimol/B4: 5.63883
• Sterimol/L: 10.4878

Surface and Volume Properties

• Accessible surface: 361.912
• Positive charged surface: 147.31
• Negative charged surface: 214.602
• Volume: 172
• Hydrophobic surface: 215.158
• Hydrophilic surface: 146.754

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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