ASINEX-ZINC04202305

MMsINC code: MMs00317582

• Type: Ionized
• Formula: C₄H₃N₂O₂S-
• SMILES: s1cc(nc1N)C(=O)[O-]
• InChI: InChI=1/C4H4N2O2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H2,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=15.3283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.146 g/mol
• logS: -0.9599
• SlogP: -0.9112
• Reactive groups: 0

Topological Properties

• Globularity: 2.66946e-08
• Sterimol/B1: 2.18496
• Sterimol/B2: 2.18504
• Sterimol/B3: 2.61616
• Sterimol/B4: 5.11761
• Sterimol/L: 9.72393

Surface and Volume Properties

• Accessible surface: 282.786
• Positive charged surface: 112.861
• Negative charged surface: 169.925
• Volume: 110.5
• Hydrophobic surface: 94.412
• Hydrophilic surface: 188.374

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