NCID-ZINC04721124

MMsINC code: MMs02396910

• Type: Ionized
• Formula: C₄H₈O₄S₂-2
• SMILES: S(=O)([O-])CCCCS(=O)[O-]
• InChI: InChI=1/C4H10O4S2/c5-9(6)3-1-2-4-10(7)8/h1-4H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=7.00094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.236 g/mol
• logS: -0.47718
• SlogP: -0.4752
• Reactive groups: 0

Topological Properties

• Globularity: 0.0849672
• Sterimol/B1: 2.36718
• Sterimol/B2: 2.62655
• Sterimol/B3: 3.04599
• Sterimol/B4: 3.44296
• Sterimol/L: 12.5373

Surface and Volume Properties

• Accessible surface: 346.04
• Positive charged surface: 176.837
• Negative charged surface: 169.203
• Volume: 138.5
• Hydrophobic surface: 193.31
• Hydrophilic surface: 152.73

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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