NCID-ZINC01684960

MMsINC code: MMs02318247

• Type: Neutral
• Formula: C₄H₆O₄S₂
• SMILES: S(SCC(O)=O)CC(O)=O
• InChI: InChI=1/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=10.3181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.22 g/mol
• logS: -1.6779
• SlogP: 0.537
• Reactive groups: 1

Topological Properties

• Globularity: 0.0820047
• Sterimol/B1: 2.3883
• Sterimol/B2: 2.48613
• Sterimol/B3: 3.48826
• Sterimol/B4: 4.19141
• Sterimol/L: 11.722

Surface and Volume Properties

• Accessible surface: 336.605
• Positive charged surface: 177.214
• Negative charged surface: 159.391
• Volume: 138.875
• Hydrophobic surface: 82.2216
• Hydrophilic surface: 254.3834

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