PUBCHEM-ZINC05138742

MMsINC code: MMs03210746

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

Potential Energy
Epot(MMFF94)=12.059 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: 0.155195
• Sterimol/B1: 2.40613
• Sterimol/B2: 2.67914
• Sterimol/B3: 2.83686
• Sterimol/B4: 3.93458
• Sterimol/L: 8.67372

Surface and Volume Properties

• Accessible surface: 259.78
• Positive charged surface: 168.681
• Negative charged surface: 91.0993
• Volume: 92.5
• Hydrophobic surface: 139.626
• Hydrophilic surface: 120.154

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