CHEMBLOCK-ZINC04601716

MMsINC code: MMs00560928

• Type: Neutral
• Formula: C₇H₆O₅S
• SMILES: S(Oc1ccccc1C=O)(O)(=O)=O
• InChI: InChI=1/C7H6O5S/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H,9,10,11)

Potential Energy
Epot(MMFF94)=28.2248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.186 g/mol
• logS: -1.57384
• SlogP: 0.115
• Reactive groups: 1

Topological Properties

• Globularity: 0.096685
• Sterimol/B1: 2.57672
• Sterimol/B2: 3.10929
• Sterimol/B3: 4.03323
• Sterimol/B4: 4.8278
• Sterimol/L: 10.3535

Surface and Volume Properties

• Accessible surface: 343.448
• Positive charged surface: 156.78
• Negative charged surface: 186.668
• Volume: 151
• Hydrophobic surface: 166.754
• Hydrophilic surface: 176.694

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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