NCID-ZINC01562048

MMsINC code: MMs02224109

• Type: Ionized
• Formula: C₇H₇O₃S-
• SMILES: S(=O)(=O)([O-])c1ccccc1C
• InChI: InChI=1/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=31.9683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.196 g/mol
• logS: -1.66694
• SlogP: 0.89912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744093
• Sterimol/B1: 2.51823
• Sterimol/B2: 2.97594
• Sterimol/B3: 3.11016
• Sterimol/B4: 6.36369
• Sterimol/L: 9.12406

Surface and Volume Properties

• Accessible surface: 323.443
• Positive charged surface: 127.315
• Negative charged surface: 196.128
• Volume: 143.625
• Hydrophobic surface: 218.504
• Hydrophilic surface: 104.939

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