PUBCHEM-ZINC05112980

MMsINC code: MMs03201391

• Type: Neutral
• Formula: C₄H₈O₂S
• SMILES: SCCCC(O)=O
• InChI: InChI=1/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)

Potential Energy
Epot(MMFF94)=-1.74358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -0.65853
• SlogP: 0.781
• Reactive groups: 1

Topological Properties

• Globularity: 0.0644268
• Sterimol/B1: 2.37491
• Sterimol/B2: 2.3756
• Sterimol/B3: 2.70971
• Sterimol/B4: 3.10795
• Sterimol/L: 10.8404

Surface and Volume Properties

• Accessible surface: 292.746
• Positive charged surface: 179.826
• Negative charged surface: 112.92
• Volume: 111.75
• Hydrophobic surface: 139.516
• Hydrophilic surface: 153.23

Pharmacophoric Properties

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