NCID-ZINC01996114

MMsINC code: MMs02377364

• Type: Ionized
• Formula: C₄H₅O₂S₂-
• SMILES: S1SCCC1C(=O)[O-]
• InChI: InChI=1/C4H6O2S2/c5-4(6)3-1-2-7-8-3/h3H,1-2H2,(H,5,6)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=18.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.214 g/mol
• logS: -2.29312
• SlogP: -0.11
• Reactive groups: 1

Topological Properties

• Globularity: 0.195909
• Sterimol/B1: 2.31319
• Sterimol/B2: 2.8198
• Sterimol/B3: 3.06467
• Sterimol/B4: 4.62749
• Sterimol/L: 8.90963

Surface and Volume Properties

• Accessible surface: 283.522
• Positive charged surface: 118.562
• Negative charged surface: 164.96
• Volume: 116.75
• Hydrophobic surface: 105.056
• Hydrophilic surface: 178.466

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1