MAYBRIDGE-ZINC00082778

MMsINC code: MMs02129171

• Type: Ionized
• Formula: C₇H₇O₃S-
• SMILES: s1ccc(OCC)c1C(=O)[O-]
• InChI: InChI=1/C7H8O3S/c1-2-10-5-3-4-11-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=21.7016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.196 g/mol
• logS: -1.79899
• SlogP: 0.5103
• Reactive groups: 0

Topological Properties

• Globularity: 0.0538698
• Sterimol/B1: 2.64123
• Sterimol/B2: 2.78874
• Sterimol/B3: 4.26095
• Sterimol/B4: 4.36749
• Sterimol/L: 10.7187

Surface and Volume Properties

• Accessible surface: 344.276
• Positive charged surface: 162.261
• Negative charged surface: 182.015
• Volume: 147.875
• Hydrophobic surface: 231.786
• Hydrophilic surface: 112.49

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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