NCID-ZINC01601739

MMsINC code: MMs02254622

• Type: Neutral
• Formula: C₆H₈NO₃S+
• SMILES: S(O)(=O)(=O)c1ccc[n+](c1)C
• InChI: InChI=1/C6H7NO3S/c1-7-4-2-3-6(5-7)11(8,9)10/h2-5H,1H3/p+1

Potential Energy
Epot(MMFF94)=15.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.2 g/mol
• logS: -0.04643
• SlogP: -0.4487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613357
• Sterimol/B1: 2.42476
• Sterimol/B2: 2.7865
• Sterimol/B3: 2.81115
• Sterimol/B4: 5.70042
• Sterimol/L: 10.0999

Surface and Volume Properties

• Accessible surface: 335.41
• Positive charged surface: 211.203
• Negative charged surface: 124.207
• Volume: 143.875
• Hydrophobic surface: 159.938
• Hydrophilic surface: 175.472

Pharmacophoric Properties

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