IFLAB-ZINC00151233

MMsINC code: MMs01976336

• Type: Neutral
• Formula: C₇H₉NO₂S
• SMILES: S(=O)(=O)(N)c1cc(ccc1)C
• InChI: InChI=1/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=0.284523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.22 g/mol
• logS: -2.08541
• SlogP: 0.64242
• Reactive groups: 0

Topological Properties

• Globularity: 0.0935135
• Sterimol/B1: 2.43815
• Sterimol/B2: 2.92292
• Sterimol/B3: 3.12835
• Sterimol/B4: 5.77496
• Sterimol/L: 10.2687

Surface and Volume Properties

• Accessible surface: 347.477
• Positive charged surface: 178.003
• Negative charged surface: 169.474
• Volume: 149.25
• Hydrophobic surface: 213.9
• Hydrophilic surface: 133.577

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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