PUBCHEM-ZINC03869277

MMsINC code: MMs03078403

• Type: Neutral
• Formula: C₃H₄O₃S
• SMILES: SCC(=O)C(O)=O
• InChI: InChI=1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)

Potential Energy
Epot(MMFF94)=23.9327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.128 g/mol
• logS: -0.90619
• SlogP: -0.4301
• Reactive groups: 1

Topological Properties

• Globularity: 0.0340755
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.37532
• Sterimol/B3: 2.83314
• Sterimol/B4: 3.76374
• Sterimol/L: 9.65002

Surface and Volume Properties

• Accessible surface: 265.169
• Positive charged surface: 132.274
• Negative charged surface: 132.895
• Volume: 94.875
• Hydrophobic surface: 69.9743
• Hydrophilic surface: 195.1947

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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