PUBCHEM-ZINC05113301

MMsINC code: MMs03201606

• Type: Ionized
• Formula: C₄H₉O₃S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=8.48537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.245 g/mol
• logS: -1.07461
• SlogP: 0.2416
• Reactive groups: 1

Topological Properties

• Globularity: 0.106443
• Sterimol/B1: 2.49766
• Sterimol/B2: 2.54681
• Sterimol/B3: 3.39475
• Sterimol/B4: 3.52442
• Sterimol/L: 11.7783

Surface and Volume Properties

• Accessible surface: 333.341
• Positive charged surface: 153.41
• Negative charged surface: 179.931
• Volume: 135.125
• Hydrophobic surface: 156.774
• Hydrophilic surface: 176.567

Pharmacophoric Properties

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