PUBCHEM-ZINC05827997

MMsINC code: MMs03403579

• Type: Neutral
• Formula: C₆H₉NO₂S
• SMILES: SCC(NCC#C)C(O)=O
• InChI: InChI=1/C6H9NO2S/c1-2-3-7-5(4-10)6(8)9/h1,5,7,10H,3-4H2,(H,8,9)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=24.4067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.209 g/mol
• logS: -1.26043
• SlogP: -0.407792
• Reactive groups: 1

Topological Properties

• Globularity: 0.110133
• Sterimol/B1: 2.46429
• Sterimol/B2: 3.42119
• Sterimol/B3: 4.36838
• Sterimol/B4: 4.48995
• Sterimol/L: 10.6582

Surface and Volume Properties

• Accessible surface: 357.458
• Positive charged surface: 188.35
• Negative charged surface: 169.108
• Volume: 149
• Hydrophobic surface: 184.605
• Hydrophilic surface: 172.853

Pharmacophoric Properties

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