PUBCHEM-ZINC06095096

MMsINC code: MMs03541166

• Type: Ionized
• Formula: C₇H₉NO₃S
• SMILES: S(=O)(=O)([O-])CC[n+]1ccccc1
• InChI: InChI=1/C7H9NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Potential Energy
Epot(MMFF94)=5.74455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.219 g/mol
• logS: -0.08843
• SlogP: -0.2143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0857403
• Sterimol/B1: 3.06188
• Sterimol/B2: 3.06231
• Sterimol/B3: 3.63221
• Sterimol/B4: 3.63233
• Sterimol/L: 11.6306

Surface and Volume Properties

• Accessible surface: 355.649
• Positive charged surface: 186.94
• Negative charged surface: 168.71
• Volume: 160.25
• Hydrophobic surface: 207.638
• Hydrophilic surface: 148.011

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