PUBCHEM-ZINC05138730

MMsINC code: MMs03210732

• Type: Neutral
• Formula: C₃H₈OS
• SMILES: SC(CO)C
• InChI: InChI=1/C3H8OS/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=12.9047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.162 g/mol
• logS: -0.70367
• SlogP: 0.297
• Reactive groups: 1

Topological Properties

• Globularity: 0.184714
• Sterimol/B1: 2.22105
• Sterimol/B2: 2.62272
• Sterimol/B3: 2.99155
• Sterimol/B4: 4.81589
• Sterimol/L: 8.13891

Surface and Volume Properties

• Accessible surface: 253.901
• Positive charged surface: 168.778
• Negative charged surface: 85.1227
• Volume: 91
• Hydrophobic surface: 135.383
• Hydrophilic surface: 118.518

Pharmacophoric Properties

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