PUBCHEM-ZINC01846250

MMsINC code: MMs02824073

• Type: Neutral
• Formula: C₅H₉NO₂S
• SMILES: S1CCC(NC1)C(O)=O
• InChI: InChI=1/C5H9NO2S/c7-5(8)4-1-2-9-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=10.4452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.198 g/mol
• logS: -0.40131
• SlogP: 0.1236
• Reactive groups: 0

Topological Properties

• Globularity: 0.163485
• Sterimol/B1: 2.57278
• Sterimol/B2: 2.73492
• Sterimol/B3: 3.14504
• Sterimol/B4: 4.89459
• Sterimol/L: 9.80181

Surface and Volume Properties

• Accessible surface: 304.192
• Positive charged surface: 199.745
• Negative charged surface: 104.447
• Volume: 128.5
• Hydrophobic surface: 132.672
• Hydrophilic surface: 171.52

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1