PUBCHEM-ZINC06095096

MMsINC code: MMs03541165

• Type: Neutral
• Formula: C₇H₁₀NO₃S+
• 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/p+1

Potential Energy
Epot(MMFF94)=9.52451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.227 g/mol
• logS: -0.01691
• SlogP: -0.4374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757587
• Sterimol/B1: 2.63028
• Sterimol/B2: 3.2638
• Sterimol/B3: 3.62275
• Sterimol/B4: 3.62278
• Sterimol/L: 12.232

Surface and Volume Properties

• Accessible surface: 365.302
• Positive charged surface: 212.241
• Negative charged surface: 153.061
• Volume: 159.625
• Hydrophobic surface: 209.121
• Hydrophilic surface: 156.181

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