NCID-ZINC01684960

MMsINC code: MMs02318248

• Type: Ionized
• Formula: C₄H₄O₄S₂-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=33.7021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.204 g/mol
• logS: -2.1988
• SlogP: -2.1324
• Reactive groups: 1

Topological Properties

• Globularity: 0.0974474
• Sterimol/B1: 2.33889
• Sterimol/B2: 2.89652
• Sterimol/B3: 3.53052
• Sterimol/B4: 3.89655
• Sterimol/L: 11.1433

Surface and Volume Properties

• Accessible surface: 326.774
• Positive charged surface: 99.4878
• Negative charged surface: 227.287
• Volume: 134.375
• Hydrophobic surface: 79.8736
• Hydrophilic surface: 246.9004

Pharmacophoric Properties

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