TOSLAB-ZINC05275069

MMsINC code: MMs03950073

• Type: Neutral
• Formula: C₄H₅N₃O₂S
• 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)

Potential Energy
Epot(MMFF94)=39.0242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.169 g/mol
• logS: -0.67938
• SlogP: 0.1269
• Reactive groups: 0

Topological Properties

• Globularity: 0.00493718
• Sterimol/B1: 2.13513
• Sterimol/B2: 2.23501
• Sterimol/B3: 2.34452
• Sterimol/B4: 4.90874
• Sterimol/L: 10.7539

Surface and Volume Properties

• Accessible surface: 313.808
• Positive charged surface: 167.38
• Negative charged surface: 146.428
• Volume: 124.5
• Hydrophobic surface: 89.1314
• Hydrophilic surface: 224.6766

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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