CHEMBRIDGE-ZINC02900800

MMsINC code: MMs00738940

• Type: Neutral
• Formula: C₅H₇N₂O₂S+
• SMILES: s1cc[n+](CC(O)=O)c1N
• InChI: InChI=1/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=19.6288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.189 g/mol
• logS: -0.44259
• SlogP: -0.0312
• Reactive groups: 0

Topological Properties

• Globularity: 0.147337
• Sterimol/B1: 2.50188
• Sterimol/B2: 2.71455
• Sterimol/B3: 3.42375
• Sterimol/B4: 5.51662
• Sterimol/L: 9.83131

Surface and Volume Properties

• Accessible surface: 318.784
• Positive charged surface: 186.988
• Negative charged surface: 131.795
• Volume: 134.625
• Hydrophobic surface: 156.802
• Hydrophilic surface: 161.982

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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