ACROSORGANICS-ZINC00157600

MMsINC code: MMs00005745

• Type: Neutral
• Formula: C₆H₆NS-
• SMILES: [S-]c1ccc(N)cc1
• InChI: InChI=1/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/p-1

Potential Energy
Epot(MMFF94)=15.0453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.187 g/mol
• logS: -2.25754
• SlogP: 1.1746
• Reactive groups: 0

Topological Properties

• Globularity: 2.10976e-08
• Sterimol/B1: 2.3475
• Sterimol/B2: 2.3485
• Sterimol/B3: 2.43587
• Sterimol/B4: 4.84074
• Sterimol/L: 10.2847

Surface and Volume Properties

• Accessible surface: 293.906
• Positive charged surface: 134.092
• Negative charged surface: 159.814
• Volume: 119.875
• Hydrophobic surface: 157.673
• Hydrophilic surface: 136.233

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