PUBCHEM-ZINC01661166

MMsINC code: MMs02818260

• Type: Ionized
• Formula: C₅H₅N₂O₂S-
• SMILES: S(=O)([O-])(=[NH])c1cccnc1
• InChI: InChI=1/C5H5N2O2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H,(H-,6,8,9)/q-1

Potential Energy
Epot(MMFF94)=17.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.173 g/mol
• logS: -0.37774
• SlogP: 0.0532
• Reactive groups: 0

Topological Properties

• Globularity: 0.107825
• Sterimol/B1: 2.5787
• Sterimol/B2: 2.89161
• Sterimol/B3: 3.27485
• Sterimol/B4: 4.67222
• Sterimol/L: 9.68795

Surface and Volume Properties

• Accessible surface: 302.5
• Positive charged surface: 147.865
• Negative charged surface: 154.635
• Volume: 124.5
• Hydrophobic surface: 178.931
• Hydrophilic surface: 123.569

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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