MAYBRIDGE-ZINC00082778

MMsINC code: MMs02129170

• Type: Neutral
• Formula: C₇H₈O₃S
• 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)

Potential Energy
Epot(MMFF94)=16.0032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.204 g/mol
• logS: -1.53854
• SlogP: 1.845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0310523
• Sterimol/B1: 2.37661
• Sterimol/B2: 2.37752
• Sterimol/B3: 3.19202
• Sterimol/B4: 5.82426
• Sterimol/L: 10.6913

Surface and Volume Properties

• Accessible surface: 349.427
• Positive charged surface: 190.858
• Negative charged surface: 158.57
• Volume: 150.375
• Hydrophobic surface: 229.682
• Hydrophilic surface: 119.745

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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