NCID-ZINC01711665

MMsINC code: MMs02338638

• Type: Neutral
• Formula: C₃H₄O₅S
• SMILES: S(O)(=O)(=O)\C=C/C(O)=O
• InChI: InChI=1/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/b2-1+

Potential Energy
Epot(MMFF94)=-16.6316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.126 g/mol
• logS: 0.1205
• SlogP: -1.0932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574461
• Sterimol/B1: 2.8341
• Sterimol/B2: 3.00846
• Sterimol/B3: 3.07212
• Sterimol/B4: 3.46409
• Sterimol/L: 10.2451

Surface and Volume Properties

• Accessible surface: 291.076
• Positive charged surface: 115.86
• Negative charged surface: 175.215
• Volume: 104
• Hydrophobic surface: 58.4411
• Hydrophilic surface: 232.6349

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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