PUBCHEM-ZINC06320326

MMsINC code: MMs03671444

• Type: Neutral
• Formula: C₅H₅NOS
• SMILES: s1cc(nc1C=O)C
• InChI: InChI=1/C5H5NOS/c1-4-3-8-5(2-7)6-4/h2-3H,1H3

Potential Energy
Epot(MMFF94)=22.0514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.167 g/mol
• logS: -0.40583
• SlogP: 1.26402
• Reactive groups: 1

Topological Properties

• Globularity: 0.0264821
• Sterimol/B1: 2.1861
• Sterimol/B2: 2.44273
• Sterimol/B3: 2.51203
• Sterimol/B4: 4.63699
• Sterimol/L: 9.82485

Surface and Volume Properties

• Accessible surface: 289.703
• Positive charged surface: 150.463
• Negative charged surface: 139.239
• Volume: 111
• Hydrophobic surface: 201.72
• Hydrophilic surface: 87.983

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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