PUBCHEM-ZINC05921825

MMsINC code: MMs03444183

• Type: Ionized
• Formula: C₅H₇O₃S-
• SMILES: S(CC(=O)C(=O)[O-])CC
• InChI: InChI=1/C5H8O3S/c1-2-9-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=35.2943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.174 g/mol
• logS: -1.49727
• SlogP: -0.9415
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413899
• Sterimol/B1: 2.37602
• Sterimol/B2: 2.3927
• Sterimol/B3: 3.35598
• Sterimol/B4: 3.48971
• Sterimol/L: 11.8653

Surface and Volume Properties

• Accessible surface: 322.228
• Positive charged surface: 167.628
• Negative charged surface: 154.6
• Volume: 126.375
• Hydrophobic surface: 130.233
• Hydrophilic surface: 191.995

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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