PUBCHEM-ZINC05162255

MMsINC code: MMs03217730

• Type: Neutral
• Formula: C₆H₇NO₄S
• SMILES: S(Oc1ccccc1N)(O)(=O)=O
• InChI: InChI=1/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

Potential Energy
Epot(MMFF94)=31.1064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.191 g/mol
• logS: -1.28861
• SlogP: -0.1153
• Reactive groups: 0

Topological Properties

• Globularity: 0.09667
• Sterimol/B1: 2.56926
• Sterimol/B2: 3.11728
• Sterimol/B3: 4.01661
• Sterimol/B4: 4.12032
• Sterimol/L: 10.3579

Surface and Volume Properties

• Accessible surface: 334.007
• Positive charged surface: 167.085
• Negative charged surface: 166.922
• Volume: 143.75
• Hydrophobic surface: 162.189
• Hydrophilic surface: 171.818

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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