NCID-ZINC01596942

MMsINC code: MMs02250879

• Type: Neutral
• Formula: C₅H₈O₂S₃
• SMILES: S(CC(O)=O)C(SCC)=S
• InChI: InChI=1/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=21.2922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.315 g/mol
• logS: -3.5939
• SlogP: 1.8422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0216564
• Sterimol/B1: 2.37477
• Sterimol/B2: 2.37571
• Sterimol/B3: 3.11097
• Sterimol/B4: 4.02045
• Sterimol/L: 13.6326

Surface and Volume Properties

• Accessible surface: 373.863
• Positive charged surface: 182.635
• Negative charged surface: 191.229
• Volume: 161.625
• Hydrophobic surface: 123.92
• Hydrophilic surface: 249.943

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