NCID-ZINC01593155

MMsINC code: MMs02247488

• Type: Ionized
• Formula: C₇H₇O₃S-
• SMILES: S(=O)(=O)([O-])Cc1ccccc1
• InChI: InChI=1/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=39.9847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.196 g/mol
• logS: -1.45051
• SlogP: 0.9982
• Reactive groups: 0

Topological Properties

• Globularity: 0.115446
• Sterimol/B1: 3.01029
• Sterimol/B2: 3.04044
• Sterimol/B3: 3.64028
• Sterimol/B4: 3.64071
• Sterimol/L: 10.9311

Surface and Volume Properties

• Accessible surface: 327.005
• Positive charged surface: 139.777
• Negative charged surface: 187.228
• Volume: 143
• Hydrophobic surface: 219.533
• Hydrophilic surface: 107.472

Pharmacophoric Properties

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