ALFAAESAR-ZINC00165948

MMsINC code: MMs00020587

• Type: Tautomer
• Formula: C₆H₉NS
• SMILES: s1ccc(C)c1CN
• InChI: InChI=1/C6H9NS/c1-5-2-3-8-6(5)4-7/h2-3H,4,7H2,1H3

Potential Energy
Epot(MMFF94)=14.5746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.211 g/mol
• logS: -1.01694
• SlogP: 1.78162
• Reactive groups: 0

Topological Properties

• Globularity: 0.115719
• Sterimol/B1: 2.07232
• Sterimol/B2: 2.72192
• Sterimol/B3: 2.73043
• Sterimol/B4: 6.17156
• Sterimol/L: 9.20953

Surface and Volume Properties

• Accessible surface: 306.933
• Positive charged surface: 179.318
• Negative charged surface: 127.615
• Volume: 129.25
• Hydrophobic surface: 235.55
• Hydrophilic surface: 71.383

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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