PUBCHEM-ZINC05138805

MMsINC code: MMs03210810

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: SCC(C(=O)[O-])C
• InChI: InChI=1/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=5.65179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -0.91898
• SlogP: -0.6978
• Reactive groups: 1

Topological Properties

• Globularity: 0.218595
• Sterimol/B1: 2.34876
• Sterimol/B2: 2.62441
• Sterimol/B3: 3.19895
• Sterimol/B4: 4.86545
• Sterimol/L: 8.84285

Surface and Volume Properties

• Accessible surface: 278.822
• Positive charged surface: 142.007
• Negative charged surface: 136.816
• Volume: 108.375
• Hydrophobic surface: 126.069
• Hydrophilic surface: 152.753

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• 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