NCID-ZINC01626915

MMsINC code: MMs02273244

• Type: Ionized
• Formula: C₅H₇O₃S-
• SMILES: S(C(=O)C)CCC(=O)[O-]
• InChI: InChI=1/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-0.208822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.174 g/mol
• logS: -1.1153
• SlogP: -0.5939
• Reactive groups: 0

Topological Properties

• Globularity: 0.0415833
• Sterimol/B1: 2.38163
• Sterimol/B2: 2.38302
• Sterimol/B3: 2.80468
• Sterimol/B4: 3.53923
• Sterimol/L: 11.7628

Surface and Volume Properties

• Accessible surface: 327.017
• Positive charged surface: 163.93
• Negative charged surface: 163.087
• Volume: 127.75
• Hydrophobic surface: 153.522
• Hydrophilic surface: 173.495

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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