NCID-ZINC01631308

MMsINC code: MMs02276294

• Type: Ionized
• Formula: C₄H₄O₄S₄-2
• SMILES: S(SSSCC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C4H6O4S4/c5-3(6)1-9-11-12-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=6.68834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.336 g/mol
• logS: -4.4064
• SlogP: -0.836
• Reactive groups: 1

Topological Properties

• Globularity: 0.0594567
• Sterimol/B1: 2.4263
• Sterimol/B2: 2.98506
• Sterimol/B3: 3.57006
• Sterimol/B4: 3.84626
• Sterimol/L: 13.4549

Surface and Volume Properties

• Accessible surface: 391.211
• Positive charged surface: 102.011
• Negative charged surface: 229.018
• Volume: 172.25
• Hydrophobic surface: 145.199
• Hydrophilic surface: 246.012

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