APOLLO-ZINC01494948

MMsINC code: MMs00049278

• Type: Neutral
• Formula: C₄H₃NO₂S
• SMILES: s1cc(nc1)C(O)=O
• InChI: InChI=1/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)

Potential Energy
Epot(MMFF94)=14.9275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.139 g/mol
• logS: -0.37683
• SlogP: 0.8413
• Reactive groups: 0

Topological Properties

• Globularity: 2.88587e-07
• Sterimol/B1: 2.18419
• Sterimol/B2: 2.18581
• Sterimol/B3: 2.48396
• Sterimol/B4: 4.3362
• Sterimol/L: 8.96421

Surface and Volume Properties

• Accessible surface: 267.425
• Positive charged surface: 129.267
• Negative charged surface: 138.159
• Volume: 103.25
• Hydrophobic surface: 121.237
• Hydrophilic surface: 146.188

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