NCID-ZINC01625798

MMsINC code: MMs02272427

• Type: Neutral
• Formula: C₃H₇NO₄S
• SMILES: S(O)(=O)(=O)CC(N)C=O
• InChI: InChI=1/C3H7NO4S/c4-3(1-5)2-9(6,7)8/h1,3H,2,4H2,(H,6,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=10.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.158 g/mol
• logS: 0.665
• SlogP: -2.1653
• Reactive groups: 1

Topological Properties

• Globularity: 0.153459
• Sterimol/B1: 2.54808
• Sterimol/B2: 2.56268
• Sterimol/B3: 3.71992
• Sterimol/B4: 4.09522
• Sterimol/L: 9.92323

Surface and Volume Properties

• Accessible surface: 292.094
• Positive charged surface: 157.918
• Negative charged surface: 134.176
• Volume: 114.875
• Hydrophobic surface: 70.6727
• Hydrophilic surface: 221.4213

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1