TOSLAB-ZINC05275069

MMsINC code: MMs03950074

• Type: Ionized
• Formula: C₄H₄N₃O₂S-
• SMILES: s1cc(nc1NN)C(=O)[O-]
• InChI: InChI=1/C4H5N3O2S/c5-7-4-6-2(1-10-4)3(8)9/h1H,5H2,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=48.7255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.161 g/mol
• logS: -0.93983
• SlogP: -1.2078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172047
• Sterimol/B1: 2.18463
• Sterimol/B2: 2.18537
• Sterimol/B3: 2.42047
• Sterimol/B4: 4.92198
• Sterimol/L: 10.7506

Surface and Volume Properties

• Accessible surface: 307.006
• Positive charged surface: 129.792
• Negative charged surface: 177.214
• Volume: 122
• Hydrophobic surface: 84.1196
• Hydrophilic surface: 222.8864

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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