PUBCHEM-ZINC01999514

MMsINC code: MMs02841893

• Type: Neutral
• Formula: C₅H₈O₄S
• SMILES: S(CCC(O)=O)CC(O)=O
• InChI: InChI=1/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=6.60861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.181 g/mol
• logS: -0.45602
• SlogP: 0.2789
• Reactive groups: 0

Topological Properties

• Globularity: 0.0285098
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.37529
• Sterimol/B3: 2.59228
• Sterimol/B4: 3.81043
• Sterimol/L: 13.2003

Surface and Volume Properties

• Accessible surface: 343.017
• Positive charged surface: 207.552
• Negative charged surface: 135.465
• Volume: 137
• Hydrophobic surface: 115.444
• Hydrophilic surface: 227.573

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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