PUBCHEM-ZINC05287079

MMsINC code: MMs03233740

• Type: Neutral
• Formula: C₂H₅NO₅S
• 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)

Potential Energy
Epot(MMFF94)=-36.3982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.13 g/mol
• logS: 0.69578
• SlogP: -2.1023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759372
• Sterimol/B1: 2.15549
• Sterimol/B2: 2.51369
• Sterimol/B3: 3.35268
• Sterimol/B4: 3.7533
• Sterimol/L: 9.96278

Surface and Volume Properties

• Accessible surface: 286.142
• Positive charged surface: 141.809
• Negative charged surface: 144.333
• Volume: 102.5
• Hydrophobic surface: 31.2603
• Hydrophilic surface: 254.8817

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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