PUBCHEM-ZINC05112773

MMsINC code: MMs03201192

• Type: Neutral
• Formula: C₂H₃NO₃S
• SMILES: S(N=O)CC(O)=O
• InChI: InChI=1/C2H3NO3S/c4-2(5)1-7-3-6/h1H2,(H,4,5)

Potential Energy
Epot(MMFF94)=6.49543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.116 g/mol
• logS: -1.1176
• SlogP: 0.4856
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867198
• Sterimol/B1: 2.33727
• Sterimol/B2: 2.53538
• Sterimol/B3: 2.90291
• Sterimol/B4: 3.94627
• Sterimol/L: 9.07214

Surface and Volume Properties

• Accessible surface: 255.547
• Positive charged surface: 96.5888
• Negative charged surface: 158.958
• Volume: 87
• Hydrophobic surface: 158.144
• Hydrophilic surface: 97.403

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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