NCID-ZINC01564425

MMsINC code: MMs02226080

• Type: Neutral
• Formula: C₇H₈NS-
• SMILES: [S-]c1cc(ccc1N)C
• InChI: InChI=1/C7H9NS/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3/p-1

Potential Energy
Epot(MMFF94)=23.1865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.214 g/mol
• logS: -2.73146
• SlogP: 1.48302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0192605
• Sterimol/B1: 2.34911
• Sterimol/B2: 2.52013
• Sterimol/B3: 3.79555
• Sterimol/B4: 4.98123
• Sterimol/L: 9.61754

Surface and Volume Properties

• Accessible surface: 318.716
• Positive charged surface: 159.132
• Negative charged surface: 159.584
• Volume: 139.125
• Hydrophobic surface: 199.151
• Hydrophilic surface: 119.565

Pharmacophoric Properties

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