NCID-ZINC05188021

MMsINC code: MMs02447029

• Type: Ionized
• Formula: C₄H₁₀O₃S₂
• SMILES: [S+](CCS(=O)(=O)[O-])(C)C
• InChI: InChI=1/C4H10O3S2/c1-8(2)3-4-9(5,6)7/h3-4H2,1-2H3

Potential Energy
Epot(MMFF94)=-6.4042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.253 g/mol
• logS: -0.54411
• SlogP: -0.5905
• Reactive groups: 0

Topological Properties

• Globularity: 0.118941
• Sterimol/B1: 2.50828
• Sterimol/B2: 2.99147
• Sterimol/B3: 3.57512
• Sterimol/B4: 4.90076
• Sterimol/L: 10.6627

Surface and Volume Properties

• Accessible surface: 333.179
• Positive charged surface: 177.345
• Negative charged surface: 155.834
• Volume: 138.75
• Hydrophobic surface: 154.607
• Hydrophilic surface: 178.572

Pharmacophoric Properties

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