PUBCHEM-ZINC05178922

MMsINC code: MMs03221104

• Type: Neutral
• Formula: C₄H₇NO₃S
• SMILES: SCC(NC=O)C(O)=O
• InChI: InChI=1/C4H7NO3S/c6-2-5-3(1-9)4(7)8/h2-3,9H,1H2,(H,5,6)(H,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=29.2023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.17 g/mol
• logS: -0.64369
• SlogP: -0.8846
• Reactive groups: 1

Topological Properties

• Globularity: 0.153509
• Sterimol/B1: 2.56391
• Sterimol/B2: 2.99004
• Sterimol/B3: 3.14976
• Sterimol/B4: 4.75852
• Sterimol/L: 8.92945

Surface and Volume Properties

• Accessible surface: 299.799
• Positive charged surface: 193.607
• Negative charged surface: 106.192
• Volume: 124
• Hydrophobic surface: 101.635
• Hydrophilic surface: 198.164

Pharmacophoric Properties

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