PUBCHEM-ZINC05887822

MMsINC code: MMs03429975

• Type: Ionized
• Formula: C₅H₉O₂S-
• SMILES: SC(CC(=O)[O-])CC
• InChI: InChI=1/C5H10O2S/c1-2-4(8)3-5(6)7/h4,8H,2-3H2,1H3,(H,6,7)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=4.56453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -1.24619
• SlogP: -0.1652
• Reactive groups: 1

Topological Properties

• Globularity: 0.185409
• Sterimol/B1: 2.81178
• Sterimol/B2: 2.98527
• Sterimol/B3: 3.07329
• Sterimol/B4: 4.05525
• Sterimol/L: 10.1996

Surface and Volume Properties

• Accessible surface: 306.445
• Positive charged surface: 159.246
• Negative charged surface: 147.199
• Volume: 125.5
• Hydrophobic surface: 146.238
• Hydrophilic surface: 160.207

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