NCID-ZINC01564425

MMsINC code: MMs02226081

• Type: Tautomer
• Formula: C₇H₉NS
• SMILES: Sc1cc(ccc1N)C
• InChI: InChI=1/C7H9NS/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

Potential Energy
Epot(MMFF94)=35.1357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.222 g/mol
• logS: -2.59766
• SlogP: 1.86592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323929
• Sterimol/B1: 2.22187
• Sterimol/B2: 2.5449
• Sterimol/B3: 4.20549
• Sterimol/B4: 4.20748
• Sterimol/L: 9.52769

Surface and Volume Properties

• Accessible surface: 322.97
• Positive charged surface: 186.918
• Negative charged surface: 136.052
• Volume: 140
• Hydrophobic surface: 223.182
• Hydrophilic surface: 99.788

Pharmacophoric Properties

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