PUBCHEM-ZINC05113301

MMsINC code: MMs03201605

• Type: Neutral
• Formula: C₄H₁₀O₃S₂
• SMILES: S(O)(=O)(=O)CCCCS
• InChI: InChI=1/C4H10O3S2/c5-9(6,7)4-2-1-3-8/h8H,1-4H2,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-2.61566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.253 g/mol
• logS: -1.00309
• SlogP: 0.0185
• Reactive groups: 1

Topological Properties

• Globularity: 0.072074
• Sterimol/B1: 2.29719
• Sterimol/B2: 3.04594
• Sterimol/B3: 3.04721
• Sterimol/B4: 3.46825
• Sterimol/L: 12.3539

Surface and Volume Properties

• Accessible surface: 344.811
• Positive charged surface: 187.078
• Negative charged surface: 157.733
• Volume: 138.125
• Hydrophobic surface: 165.778
• Hydrophilic surface: 179.033

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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