PUBCHEM-ZINC00335007

MMsINC code: MMs02657538

• Type: Neutral
• Formula: C₈H₁₀NO₂S+
• SMILES: S(C)c1c[n+](ccc1C(O)=O)C
• InChI: InChI=1/C8H9NO2S/c1-9-4-3-6(8(10)11)7(5-9)12-2/h3-5H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=56.3951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.239 g/mol
• logS: -0.98716
• SlogP: 1.2904
• Reactive groups: 0

Topological Properties

• Globularity: 0.029678
• Sterimol/B1: 2.37365
• Sterimol/B2: 2.51305
• Sterimol/B3: 2.97419
• Sterimol/B4: 7.1718
• Sterimol/L: 10.7255

Surface and Volume Properties

• Accessible surface: 365.044
• Positive charged surface: 257.432
• Negative charged surface: 107.612
• Volume: 170.625
• Hydrophobic surface: 194.606
• Hydrophilic surface: 170.438

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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