ACROSORGANICS-ZINC00407027

MMsINC code: MMs00007869

• Type: Neutral
• Formula: C₅H₇NS
• SMILES: s1cnc(C)c1C
• InChI: InChI=1/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3

Potential Energy
Epot(MMFF94)=15.1724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.184 g/mol
• logS: -0.88129
• SlogP: 1.75994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830023
• Sterimol/B1: 2.32882
• Sterimol/B2: 2.51206
• Sterimol/B3: 2.51441
• Sterimol/B4: 5.66027
• Sterimol/L: 8.54076

Surface and Volume Properties

• Accessible surface: 280.828
• Positive charged surface: 168.339
• Negative charged surface: 112.489
• Volume: 111.25
• Hydrophobic surface: 233.924
• Hydrophilic surface: 46.904

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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