NCID-ZINC01601738

MMsINC code: MMs02254621

• Type: Ionized
• Formula: C₈H₉NO₃S
• SMILES: S(=O)(=O)([O-])c1ccc[n+](c1)CC=C
• InChI: InChI=1/C8H9NO3S/c1-2-5-9-6-3-4-8(7-9)13(10,11)12/h2-4,6-7H,1,5H2

Potential Energy
Epot(MMFF94)=18.8146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.23 g/mol
• logS: -0.61418
• SlogP: 0.3306
• Reactive groups: 0

Topological Properties

• Globularity: 0.107143
• Sterimol/B1: 2.42277
• Sterimol/B2: 3.17228
• Sterimol/B3: 3.6479
• Sterimol/B4: 5.64784
• Sterimol/L: 11.2908

Surface and Volume Properties

• Accessible surface: 377.678
• Positive charged surface: 187.05
• Negative charged surface: 190.628
• Volume: 173.125
• Hydrophobic surface: 187.08
• Hydrophilic surface: 190.598

Pharmacophoric Properties

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