NCID-ZINC04706561

MMsINC code: MMs02395106

• Type: Neutral
• Formula: C₄H₉NO₂S
• SMILES: SCCNCC(O)=O
• InChI: InChI=1/C4H9NO2S/c6-4(7)3-5-1-2-8/h5,8H,1-3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=22.0762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.187 g/mol
• logS: -0.34178
• SlogP: -0.4096
• Reactive groups: 1

Topological Properties

• Globularity: 0.0477045
• Sterimol/B1: 2.27961
• Sterimol/B2: 2.43628
• Sterimol/B3: 2.53131
• Sterimol/B4: 3.78175
• Sterimol/L: 11.9568

Surface and Volume Properties

• Accessible surface: 322.755
• Positive charged surface: 210.12
• Negative charged surface: 112.635
• Volume: 123.875
• Hydrophobic surface: 145.846
• Hydrophilic surface: 176.909

Pharmacophoric Properties

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