ACROSORGANICS-ZINC04262387

MMsINC code: MMs00017472

• Type: Neutral
• Formula: C₄H₈O₂S
• SMILES: S(CC(OC)=O)C
• InChI: InChI=1/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

Potential Energy
Epot(MMFF94)=21.4194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -0.99059
• SlogP: 0.5224
• Reactive groups: 1

Topological Properties

• Globularity: 0.0431981
• Sterimol/B1: 2.37523
• Sterimol/B2: 2.37533
• Sterimol/B3: 2.43293
• Sterimol/B4: 3.2131
• Sterimol/L: 11.1026

Surface and Volume Properties

• Accessible surface: 302.457
• Positive charged surface: 203.935
• Negative charged surface: 98.5226
• Volume: 115.25
• Hydrophobic surface: 217.299
• Hydrophilic surface: 85.158

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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