PUBCHEM-ZINC05734781

MMsINC code: MMs03364967

• Type: Ionized
• Formula: C₅H₉O₂S-
• SMILES: S(C(CC(=O)[O-])C)C
• InChI: InChI=1/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=8.81353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -1.04784
• SlogP: -0.1221
• Reactive groups: 0

Topological Properties

• Globularity: 0.15137
• Sterimol/B1: 2.04141
• Sterimol/B2: 2.89117
• Sterimol/B3: 3.41039
• Sterimol/B4: 5.3992
• Sterimol/L: 9.4768

Surface and Volume Properties

• Accessible surface: 306.615
• Positive charged surface: 158.758
• Negative charged surface: 147.858
• Volume: 125
• Hydrophobic surface: 163.893
• Hydrophilic surface: 142.722

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