PUBCHEM-ZINC06403322

MMsINC code: MMs03707935

• Type: Neutral
• Formula: C₅H₁₀NO₂S-
• SMILES: SCC([NH-])C(OCC)=O
• InChI: InChI=1/C5H10NO2S/c1-2-8-5(7)4(6)3-9/h4,6,9H,2-3H2,1H3/q-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=49.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.206 g/mol
• logS: -1.03013
• SlogP: 0.1308
• Reactive groups: 1

Topological Properties

• Globularity: 0.0781311
• Sterimol/B1: 2.60796
• Sterimol/B2: 2.96432
• Sterimol/B3: 2.96681
• Sterimol/B4: 4.46478
• Sterimol/L: 11.6193

Surface and Volume Properties

• Accessible surface: 343.844
• Positive charged surface: 214.876
• Negative charged surface: 128.968
• Volume: 140
• Hydrophobic surface: 188.886
• Hydrophilic surface: 154.958

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 1
• 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