ALFAAESAR-ZINC01635711

MMsINC code: MMs00021565

• Type: Neutral
• Formula: C₅H₈O₄S₂
• SMILES: S(CC(O)=O)CSCC(O)=O
• InChI: InChI=1/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=19.9369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.247 g/mol
• logS: -1.27148
• SlogP: 0.5795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714016
• Sterimol/B1: 2.92272
• Sterimol/B2: 3.34731
• Sterimol/B3: 3.57243
• Sterimol/B4: 3.77079
• Sterimol/L: 12.4123

Surface and Volume Properties

• Accessible surface: 374.484
• Positive charged surface: 216.038
• Negative charged surface: 158.447
• Volume: 158
• Hydrophobic surface: 103.039
• Hydrophilic surface: 271.445

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