PUBCHEM-ZINC02018214

MMsINC code: MMs02853913

• Type: Neutral
• Formula: C₇H₇NO₂S
• SMILES: Sc1cc(N)ccc1C(O)=O
• InChI: InChI=1/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)

Potential Energy
Epot(MMFF94)=42.8485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.204 g/mol
• logS: -2.09314
• SlogP: 1.2557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0130466
• Sterimol/B1: 2.17338
• Sterimol/B2: 2.44065
• Sterimol/B3: 2.59595
• Sterimol/B4: 6.09751
• Sterimol/L: 10.5112

Surface and Volume Properties

• Accessible surface: 331.635
• Positive charged surface: 190.865
• Negative charged surface: 140.77
• Volume: 145
• Hydrophobic surface: 141.583
• Hydrophilic surface: 190.052

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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