ASINEX-ZINC01609553

MMsINC code: MMs00255447

• Type: Neutral
• Formula: C₄H₆O₆S
• SMILES: S(=O)(=O)(CC(O)=O)CC(O)=O
• InChI: InChI=1/C4H6O6S/c5-3(6)1-11(9,10)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=-20.792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.152 g/mol
• logS: 0.30661
• SlogP: -1.4296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542528
• Sterimol/B1: 2.11367
• Sterimol/B2: 3.03542
• Sterimol/B3: 3.03572
• Sterimol/B4: 3.74107
• Sterimol/L: 11.9548

Surface and Volume Properties

• Accessible surface: 327.609
• Positive charged surface: 175.531
• Negative charged surface: 152.078
• Volume: 128.25
• Hydrophobic surface: 79.2679
• Hydrophilic surface: 248.3411

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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