NCID-ZINC01752172

MMsINC code: MMs02362512

• Type: Ionized
• Formula: C₄H₃N₂O₂S-
• SMILES: s1c(ncc1N)C(=O)[O-]
• InChI: InChI=1/C4H4N2O2S/c5-2-1-6-3(9-2)4(7)8/h1H,5H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=35.4718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.146 g/mol
• logS: -0.34832
• SlogP: -0.9112
• Reactive groups: 0

Topological Properties

• Globularity: 1.08472e-08
• Sterimol/B1: 2.18494
• Sterimol/B2: 2.18506
• Sterimol/B3: 2.39729
• Sterimol/B4: 4.59826
• Sterimol/L: 9.83959

Surface and Volume Properties

• Accessible surface: 285.487
• Positive charged surface: 146.313
• Negative charged surface: 139.174
• Volume: 110.875
• Hydrophobic surface: 107.323
• Hydrophilic surface: 178.164

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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