ACROSORGANICS-ZINC04658574

MMsINC code: MMs00018437

• Type: Neutral
• Formula: C₂H₄O₂S
• SMILES: SCC(O)=O
• InChI: InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

Potential Energy
Epot(MMFF94)=8.85216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.118 g/mol
• logS: -0.57484
• SlogP: 0.0008
• Reactive groups: 1

Topological Properties

• Globularity: 0.0605725
• Sterimol/B1: 2.10695
• Sterimol/B2: 2.3748
• Sterimol/B3: 2.3753
• Sterimol/B4: 3.61104
• Sterimol/L: 8.35511

Surface and Volume Properties

• Accessible surface: 232.628
• Positive charged surface: 127.377
• Negative charged surface: 105.251
• Volume: 74.875
• Hydrophobic surface: 77.534
• Hydrophilic surface: 155.094

Pharmacophoric Properties

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