PUBCHEM-ZINC05887924

MMsINC code: MMs03430056

• Type: Neutral
• Formula: C₅H₁₁NO₂S
• SMILES: SC(CC(OC)=O)CN
• InChI: InChI=1/C5H11NO2S/c1-8-5(7)2-4(9)3-6/h4,9H,2-3,6H2,1H3/t4-/m1/s1

Potential Energy
Epot(MMFF94)=18.7624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.214 g/mol
• logS: -0.56045
• SlogP: -0.1934
• Reactive groups: 1

Topological Properties

• Globularity: 0.07976
• Sterimol/B1: 2.81162
• Sterimol/B2: 3.04365
• Sterimol/B3: 3.19631
• Sterimol/B4: 4.00596
• Sterimol/L: 11.806

Surface and Volume Properties

• Accessible surface: 338.902
• Positive charged surface: 253.238
• Negative charged surface: 85.6639
• Volume: 141.875
• Hydrophobic surface: 202.983
• Hydrophilic surface: 135.919

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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