PUBCHEM-ZINC00156914

MMsINC code: MMs02635943

• Type: Ionized
• Formula: C₅H₇NOS
• SMILES: s1cc[n+](c1)CC[O-]
• InChI: InChI=1/C5H7NOS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1,3H2

Potential Energy
Epot(MMFF94)=8.11684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.183 g/mol
• logS: 0.00689
• SlogP: 0.7325
• Reactive groups: 0

Topological Properties

• Globularity: 0.151375
• Sterimol/B1: 2.51192
• Sterimol/B2: 2.64729
• Sterimol/B3: 2.94431
• Sterimol/B4: 4.64731
• Sterimol/L: 10.1867

Surface and Volume Properties

• Accessible surface: 294.06
• Positive charged surface: 160.548
• Negative charged surface: 133.513
• Volume: 119.375
• Hydrophobic surface: 213.589
• Hydrophilic surface: 80.471

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 1
• 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