PUBCHEM-ZINC05830361

MMsINC code: MMs03405195

• Type: Neutral
• Formula: C₂H₇OS₂+
• SMILES: [SH2+]C(S)CO
• InChI: InChI=1/C2H6OS2/c3-1-2(4)5/h2-5H,1H2/p+1

Potential Energy
Epot(MMFF94)=6.93005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.209 g/mol
• logS: -1.23755
• SlogP: -0.7539
• Reactive groups: 1

Topological Properties

• Globularity: 0.38363
• Sterimol/B1: 2.59489
• Sterimol/B2: 3.05669
• Sterimol/B3: 3.23218
• Sterimol/B4: 3.96717
• Sterimol/L: 7.66895

Surface and Volume Properties

• Accessible surface: 263.514
• Positive charged surface: 162.033
• Negative charged surface: 101.481
• Volume: 93.75
• Hydrophobic surface: 132.122
• Hydrophilic surface: 131.392

Pharmacophoric Properties

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