ACROSORGANICS-ZINC01683794

MMsINC code: MMs00010867

• Type: Neutral
• Formula: C₈H₅NO₂S
• SMILES: S=C=Nc1ccc(cc1)C(O)=O
• InChI: InChI=1/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)

Potential Energy
Epot(MMFF94)=41.1237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.199 g/mol
• logS: -2.53787
• SlogP: 2.1191
• Reactive groups: 1

Topological Properties

• Globularity: 1.75793e-07
• Sterimol/B1: 2.3317
• Sterimol/B2: 2.3343
• Sterimol/B3: 2.72382
• Sterimol/B4: 5.26721
• Sterimol/L: 12.3691

Surface and Volume Properties

• Accessible surface: 349.8
• Positive charged surface: 150.043
• Negative charged surface: 199.757
• Volume: 155.625
• Hydrophobic surface: 140.046
• Hydrophilic surface: 209.754

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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