NCID-ZINC01559798

MMsINC code: MMs02222422

• Type: Tautomer
• Formula: C₆H₆FNS
• SMILES: Sc1cc(F)ccc1N
• InChI: InChI=1/C6H6FNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2

Potential Energy
Epot(MMFF94)=28.9729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.185 g/mol
• logS: -2.41872
• SlogP: 1.6966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0245511
• Sterimol/B1: 2.14354
• Sterimol/B2: 2.62321
• Sterimol/B3: 3.04653
• Sterimol/B4: 5.03009
• Sterimol/L: 8.71037

Surface and Volume Properties

• Accessible surface: 297.633
• Positive charged surface: 151.327
• Negative charged surface: 146.305
• Volume: 125.75
• Hydrophobic surface: 196.993
• Hydrophilic surface: 100.64

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