PUBCHEM-ZINC01852106

MMsINC code: MMs02826170

• Type: Neutral
• Formula: C₈H₈O₃S
• SMILES: S(CC(O)=O)c1ccccc1O
• InChI: InChI=1/C8H8O3S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

Potential Energy
Epot(MMFF94)=37.6484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.215 g/mol
• logS: -2.04017
• SlogP: 1.5689
• Reactive groups: 0

Topological Properties

• Globularity: 0.0134899
• Sterimol/B1: 2.32463
• Sterimol/B2: 2.42008
• Sterimol/B3: 3.31764
• Sterimol/B4: 5.13674
• Sterimol/L: 12.2988

Surface and Volume Properties

• Accessible surface: 365.205
• Positive charged surface: 196.791
• Negative charged surface: 168.414
• Volume: 160.875
• Hydrophobic surface: 189.06
• Hydrophilic surface: 176.145

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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