PUBCHEM-ZINC05113734

MMsINC code: MMs03201895

• Type: Ionized
• Formula: C₄H₅O₃S-
• SMILES: SCCC(=O)C(=O)[O-]
• InChI: InChI=1/C4H6O3S/c5-3(1-2-8)4(6)7/h8H,1-2H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=29.9498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.147 g/mol
• logS: -1.04856
• SlogP: -1.3747
• Reactive groups: 1

Topological Properties

• Globularity: 0.0570045
• Sterimol/B1: 2.37826
• Sterimol/B2: 2.37867
• Sterimol/B3: 2.69928
• Sterimol/B4: 3.92451
• Sterimol/L: 10.3532

Surface and Volume Properties

• Accessible surface: 287.554
• Positive charged surface: 129.978
• Negative charged surface: 157.576
• Volume: 109
• Hydrophobic surface: 100.083
• Hydrophilic surface: 187.471

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