ENAMINE-ZINC04198756

MMsINC code: MMs01532952

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

Potential Energy
Epot(MMFF94)=21.3373 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: 0.0258243
• Sterimol/B1: 2.1915
• Sterimol/B2: 2.51201
• Sterimol/B3: 3.49561
• Sterimol/B4: 4.29133
• Sterimol/L: 9.43142

Surface and Volume Properties

• Accessible surface: 290.121
• Positive charged surface: 149.398
• Negative charged surface: 140.723
• Volume: 111.75
• Hydrophobic surface: 210.048
• Hydrophilic surface: 80.073

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