PUBCHEM-ZINC05287422

MMsINC code: MMs03233758

• Type: Ionized
• Formula: C₂H₆NO₄S-
• SMILES: S(=O)(=O)([O-])NCCO
• InChI: InChI=1/C2H7NO4S/c4-2-1-3-8(5,6)7/h3-4H,1-2H2,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=-34.006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.139 g/mol
• logS: 0.82264
• SlogP: -1.9715
• Reactive groups: 0

Topological Properties

• Globularity: 0.202563
• Sterimol/B1: 2.47558
• Sterimol/B2: 2.87727
• Sterimol/B3: 3.23428
• Sterimol/B4: 3.71711
• Sterimol/L: 8.77135

Surface and Volume Properties

• Accessible surface: 275.787
• Positive charged surface: 136.086
• Negative charged surface: 139.7
• Volume: 99.125
• Hydrophobic surface: 94.7609
• Hydrophilic surface: 181.0261

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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