PUBCHEM-ZINC05751156

MMsINC code: MMs03370644

• 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-/m1/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: 0.151624
• Sterimol/B1: 2.04045
• Sterimol/B2: 2.89326
• Sterimol/B3: 3.41148
• Sterimol/B4: 5.39867
• Sterimol/L: 9.47432

Surface and Volume Properties

• Accessible surface: 307.799
• Positive charged surface: 158.686
• Negative charged surface: 149.113
• Volume: 125.25
• Hydrophobic surface: 163.823
• Hydrophilic surface: 143.976

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