NCID-ZINC01764762

MMsINC code: MMs02369165

• Type: Neutral
• Formula: C₇H₅NO₃S
• SMILES: S(O)(=O)(=O)c1ccccc1C#N
• InChI: InChI=1/C7H5NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,(H,9,10,11)

Potential Energy
Epot(MMFF94)=11.6426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.187 g/mol
• logS: -1.78588
• SlogP: 0.239284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0470771
• Sterimol/B1: 2.41402
• Sterimol/B2: 3.39663
• Sterimol/B3: 3.59858
• Sterimol/B4: 5.61273
• Sterimol/L: 9.9267

Surface and Volume Properties

• Accessible surface: 337.138
• Positive charged surface: 137.503
• Negative charged surface: 199.635
• Volume: 144.875
• Hydrophobic surface: 159.975
• Hydrophilic surface: 177.163

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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