PUBCHEM-ZINC05561363

MMsINC code: MMs03307389

• Type: Ionized
• Formula: C₃H₇O₂S-
• SMILES: S(=O)([O-])CCC
• InChI: InChI=1/C3H8O2S/c1-2-3-6(4)5/h2-3H2,1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=-0.622769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.153 g/mol
• logS: -0.36107
• SlogP: 0.2755
• Reactive groups: 0

Topological Properties

• Globularity: 0.137836
• Sterimol/B1: 2.55263
• Sterimol/B2: 2.77744
• Sterimol/B3: 2.89776
• Sterimol/B4: 3.35119
• Sterimol/L: 9.12955

Surface and Volume Properties

• Accessible surface: 263.531
• Positive charged surface: 154.269
• Negative charged surface: 109.262
• Volume: 95.5
• Hydrophobic surface: 164.093
• Hydrophilic surface: 99.438

Pharmacophoric Properties

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