NCID-ZINC01672031

MMsINC code: MMs02308132

• Type: Neutral
• Formula: C₆H₁₀O₃S₂
• SMILES: S(CC(O)=O)C(=S)OC(C)C
• InChI: InChI=1/C6H10O3S2/c1-4(2)9-6(10)11-3-5(7)8/h4H,3H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=32.2439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.275 g/mol
• logS: -2.95009
• SlogP: 1.5141
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526905
• Sterimol/B1: 2.2171
• Sterimol/B2: 2.52855
• Sterimol/B3: 4.09095
• Sterimol/B4: 4.74171
• Sterimol/L: 13.2123

Surface and Volume Properties

• Accessible surface: 386.782
• Positive charged surface: 204.174
• Negative charged surface: 182.608
• Volume: 168
• Hydrophobic surface: 144.393
• Hydrophilic surface: 242.389

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