PUBCHEM-ZINC05287079

MMsINC code: MMs03233741

• Type: Ionized
• Formula: C₂H₃NO₅S-2
• SMILES: S(=O)(=O)([O-])NCC(=O)[O-]
• InChI: InChI=1/C2H5NO5S/c4-2(5)1-3-9(6,7)8/h3H,1H2,(H,4,5)(H,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-3.01727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.114 g/mol
• logS: 0.36381
• SlogP: -3.2139
• Reactive groups: 0

Topological Properties

• Globularity: 0.128531
• Sterimol/B1: 2.37148
• Sterimol/B2: 2.62998
• Sterimol/B3: 3.49207
• Sterimol/B4: 3.95114
• Sterimol/L: 9.45364

Surface and Volume Properties

• Accessible surface: 271.431
• Positive charged surface: 81.2213
• Negative charged surface: 190.21
• Volume: 97.25
• Hydrophobic surface: 41.0351
• Hydrophilic surface: 230.3959

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 5
• 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