PUBCHEM-ZINC05112766

MMsINC code: MMs03201181

• Type: Ionized
• Formula: C₄H₆NO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=23.0178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.162 g/mol
• logS: -1.00786
• SlogP: -2.2177
• Reactive groups: 1

Topological Properties

• Globularity: 0.0719836
• Sterimol/B1: 2.57677
• Sterimol/B2: 3.2667
• Sterimol/B3: 3.28569
• Sterimol/B4: 4.08804
• Sterimol/L: 11.0169

Surface and Volume Properties

• Accessible surface: 315.791
• Positive charged surface: 156.099
• Negative charged surface: 159.693
• Volume: 122.5
• Hydrophobic surface: 115.138
• Hydrophilic surface: 200.653

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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