NCID-ZINC05188008

MMsINC code: MMs02447025

• Type: Neutral
• Formula: C₅H₁₁O₄S₂-
• SMILES: S([O-])(CCCS(O)(=O)=O)(C)#[CH]
• InChI: InChI=1/C5H13O4S2/c1-10(2,6)4-3-5-11(7,8)9/h3-5H2,1-2H3,(H,7,8,9)/q-1

Potential Energy
Epot(MMFF94)=150.147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.271 g/mol
• logS: 0.00091
• SlogP: -0.71861
• Reactive groups: 0

Topological Properties

• Globularity: 0.0894542
• Sterimol/B1: 2.40788
• Sterimol/B2: 2.99808
• Sterimol/B3: 3.40852
• Sterimol/B4: 5.29616
• Sterimol/L: 12.2031

Surface and Volume Properties

• Accessible surface: 379.458
• Positive charged surface: 207.119
• Negative charged surface: 172.339
• Volume: 163.875
• Hydrophobic surface: 177.088
• Hydrophilic surface: 202.37

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1