PUBCHEM-ZINC05287422

MMsINC code: MMs03233757

• Type: Neutral
• Formula: C₂H₇NO₄S
• 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)

Potential Energy
Epot(MMFF94)=-35.8409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.147 g/mol
• logS: 0.89416
• SlogP: -2.1946
• Reactive groups: 0

Topological Properties

• Globularity: 0.124964
• Sterimol/B1: 2.30002
• Sterimol/B2: 2.71064
• Sterimol/B3: 3.14046
• Sterimol/B4: 4.0236
• Sterimol/L: 9.35871

Surface and Volume Properties

• Accessible surface: 288.002
• Positive charged surface: 177.071
• Negative charged surface: 110.931
• Volume: 102.125
• Hydrophobic surface: 90.7271
• Hydrophilic surface: 197.2749

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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