NCID-ZINC01764762

MMsINC code: MMs02369166

• Type: Ionized
• Formula: C₇H₄NO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=21.0354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.179 g/mol
• logS: -1.8574
• SlogP: 0.462384
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521645
• Sterimol/B1: 3.04901
• Sterimol/B2: 3.04968
• Sterimol/B3: 4.22218
• Sterimol/B4: 4.80026
• Sterimol/L: 9.29428

Surface and Volume Properties

• Accessible surface: 328.135
• Positive charged surface: 107.965
• Negative charged surface: 220.169
• Volume: 144.625
• Hydrophobic surface: 158.41
• Hydrophilic surface: 169.725

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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