NCID-ZINC01563955

MMsINC code: MMs02225691

• Type: Neutral
• Formula: C₇H₆O₃S
• SMILES: Sc1cc(ccc1O)C(O)=O
• InChI: InChI=1/C7H6O3S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,8,11H,(H,9,10)

Potential Energy
Epot(MMFF94)=29.7198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.188 g/mol
• logS: -2.01031
• SlogP: 1.3791
• Reactive groups: 0

Topological Properties

• Globularity: 0.0181542
• Sterimol/B1: 2.15759
• Sterimol/B2: 2.61097
• Sterimol/B3: 2.90212
• Sterimol/B4: 5.35391
• Sterimol/L: 10.362

Surface and Volume Properties

• Accessible surface: 330.024
• Positive charged surface: 168.918
• Negative charged surface: 161.106
• Volume: 142
• Hydrophobic surface: 140.728
• Hydrophilic surface: 189.296

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