PUBCHEM-ZINC05113734

MMsINC code: MMs03201894

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

Potential Energy
Epot(MMFF94)=17.0627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.155 g/mol
• logS: -0.78811
• SlogP: -0.04
• Reactive groups: 1

Topological Properties

• Globularity: 0.0423832
• Sterimol/B1: 2.37507
• Sterimol/B2: 2.37534
• Sterimol/B3: 2.61455
• Sterimol/B4: 3.85652
• Sterimol/L: 10.8879

Surface and Volume Properties

• Accessible surface: 293.208
• Positive charged surface: 159.007
• Negative charged surface: 134.201
• Volume: 111.375
• Hydrophobic surface: 101.737
• Hydrophilic surface: 191.471

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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