NCID-ZINC01726982

MMsINC code: MMs02350626

• Type: Neutral
• Formula: C₄H₆NS+
• SMILES: s1cc[n+](c1)C
• InChI: InChI=1/C4H6NS/c1-5-2-3-6-4-5/h2-4H,1H3/q+1

Potential Energy
Epot(MMFF94)=16.2146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.165 g/mol
• logS: -0.12413
• SlogP: 0.9318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503109
• Sterimol/B1: 2.18132
• Sterimol/B2: 2.51293
• Sterimol/B3: 2.96844
• Sterimol/B4: 4.07935
• Sterimol/L: 8.13655

Surface and Volume Properties

• Accessible surface: 258.311
• Positive charged surface: 181.622
• Negative charged surface: 76.6883
• Volume: 98.25
• Hydrophobic surface: 212.385
• Hydrophilic surface: 45.926

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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