ACROSORGANICS-ZINC00155667

MMsINC code: MMs00005204

• Type: Ionized
• Formula: C₅H₅N₂O₂S-
• SMILES: s1cc(nc1N)CC(=O)[O-]
• InChI: InChI=1/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-0.803555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.173 g/mol
• logS: -1.02137
• SlogP: -0.98233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685935
• Sterimol/B1: 2.52874
• Sterimol/B2: 2.8517
• Sterimol/B3: 3.46461
• Sterimol/B4: 4.64154
• Sterimol/L: 10.3218

Surface and Volume Properties

• Accessible surface: 311.659
• Positive charged surface: 145.517
• Negative charged surface: 166.142
• Volume: 127.375
• Hydrophobic surface: 130.426
• Hydrophilic surface: 181.233

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