PUBCHEM-ZINC05178922

MMsINC code: MMs03221105

• Type: Ionized
• Formula: C₄H₆NO₃S-
• 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)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=14.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.162 g/mol
• logS: -0.90414
• SlogP: -2.2193
• Reactive groups: 1

Topological Properties

• Globularity: 0.184747
• Sterimol/B1: 2.5396
• Sterimol/B2: 3.40002
• Sterimol/B3: 3.57204
• Sterimol/B4: 4.88774
• Sterimol/L: 8.83061

Surface and Volume Properties

• Accessible surface: 295.826
• Positive charged surface: 144.86
• Negative charged surface: 150.966
• Volume: 119.875
• Hydrophobic surface: 79.678
• Hydrophilic surface: 216.148

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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