PUBCHEM-ZINC00335035

MMsINC code: MMs02657558

• Type: Neutral
• Formula: C₈H₁₀NO₂S+
• SMILES: S(C)c1[n+](C)c(ccc1)C(O)=O
• InChI: InChI=1/C8H9NO2S/c1-9-6(8(10)11)4-3-5-7(9)12-2/h3-5H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=57.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.239 g/mol
• logS: -1.45134
• SlogP: 1.2904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259964
• Sterimol/B1: 2.13654
• Sterimol/B2: 2.49156
• Sterimol/B3: 2.55075
• Sterimol/B4: 6.50396
• Sterimol/L: 11.3053

Surface and Volume Properties

• Accessible surface: 357.617
• Positive charged surface: 219.508
• Negative charged surface: 138.109
• Volume: 167
• Hydrophobic surface: 208.13
• Hydrophilic surface: 149.487

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