NCID-ZINC01727106

MMsINC code: MMs02350736

• Type: Ionized
• Formula: C₅H₅N₂O₂S-
• SMILES: s1cc(nc1CN)C(=O)[O-]
• InChI: InChI=1/C5H6N2O2S/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=33.1823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.173 g/mol
• logS: -0.13402
• SlogP: -0.7683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388953
• Sterimol/B1: 2.3697
• Sterimol/B2: 2.37077
• Sterimol/B3: 2.94876
• Sterimol/B4: 5.34909
• Sterimol/L: 10.2381

Surface and Volume Properties

• Accessible surface: 316.688
• Positive charged surface: 144.381
• Negative charged surface: 172.307
• Volume: 128.5
• Hydrophobic surface: 142.982
• Hydrophilic surface: 173.706

Pharmacophoric Properties

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