NCID-ZINC01612017

MMsINC code: MMs02262508

• Type: Ionized
• Formula: C₄H₆NO₃S-
• SMILES: S(CC(=O)N)CC(=O)[O-]
• InChI: InChI=1/C4H7NO3S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=25.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.162 g/mol
• logS: -1.11727
• SlogP: -2.0452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728087
• Sterimol/B1: 2.47678
• Sterimol/B2: 2.57865
• Sterimol/B3: 3.25775
• Sterimol/B4: 4.03357
• Sterimol/L: 10.3253

Surface and Volume Properties

• Accessible surface: 314.043
• Positive charged surface: 158.151
• Negative charged surface: 155.892
• Volume: 120.125
• Hydrophobic surface: 79.7964
• Hydrophilic surface: 234.2466

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