PUBCHEM-ZINC03650780

MMsINC code: MMs03033946

• Type: Neutral
• Formula: C₄H₆O₂S₂
• SMILES: S(C(=S)C)CC(O)=O
• InChI: InChI=1/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=23.3982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.222 g/mol
• logS: -2.22621
• SlogP: 1.1515
• Reactive groups: 0

Topological Properties

• Globularity: 0.033657
• Sterimol/B1: 2.3751
• Sterimol/B2: 2.51206
• Sterimol/B3: 3.01761
• Sterimol/B4: 4.5733
• Sterimol/L: 10.8396

Surface and Volume Properties

• Accessible surface: 311.976
• Positive charged surface: 147.091
• Negative charged surface: 164.885
• Volume: 124.75
• Hydrophobic surface: 113.097
• Hydrophilic surface: 198.879

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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