NCID-ZINC01760604

MMsINC code: MMs02367082

• Type: Neutral
• Formula: C₅H₈O₃S₂
• SMILES: S(CC(O)=O)C(=S)OCC
• InChI: InChI=1/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=23.4132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.248 g/mol
• logS: -2.62288
• SlogP: 1.1256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0239777
• Sterimol/B1: 2.3748
• Sterimol/B2: 2.37576
• Sterimol/B3: 2.92835
• Sterimol/B4: 4.49076
• Sterimol/L: 13.3424

Surface and Volume Properties

• Accessible surface: 360.571
• Positive charged surface: 192.969
• Negative charged surface: 167.602
• Volume: 149.625
• Hydrophobic surface: 131.932
• Hydrophilic surface: 228.639

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