ACROSORGANICS-ZINC01646642

MMsINC code: MMs00010156

• Type: Neutral
• Formula: C₄H₆O₄S
• SMILES: S(CC(O)=O)CC(O)=O
• InChI: InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=20.0344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.154 g/mol
• logS: -0.5741
• SlogP: -0.1112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0277477
• Sterimol/B1: 2.11413
• Sterimol/B2: 2.37481
• Sterimol/B3: 2.3754
• Sterimol/B4: 3.75262
• Sterimol/L: 11.9634

Surface and Volume Properties

• Accessible surface: 313.648
• Positive charged surface: 182.983
• Negative charged surface: 130.665
• Volume: 118.5
• Hydrophobic surface: 83.5515
• Hydrophilic surface: 230.0965

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