PUBCHEM-ZINC05112766

MMsINC code: MMs03201180

• Type: Neutral
• Formula: C₄H₇NO₃S
• SMILES: SCC(=O)NCC(O)=O
• InChI: InChI=1/C4H7NO3S/c6-3(2-9)5-1-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=22.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.17 g/mol
• logS: -0.74741
• SlogP: -0.883
• Reactive groups: 1

Topological Properties

• Globularity: 0.0289895
• Sterimol/B1: 2.37506
• Sterimol/B2: 2.37524
• Sterimol/B3: 2.77088
• Sterimol/B4: 3.86112
• Sterimol/L: 11.9549

Surface and Volume Properties

• Accessible surface: 321.277
• Positive charged surface: 190.384
• Negative charged surface: 130.893
• Volume: 123.5
• Hydrophobic surface: 109.236
• Hydrophilic surface: 212.041

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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