PUBCHEM-ZINC00335029

MMsINC code: MMs02657555

• Type: Ionized
• Formula: C₇H₆NO₂S-
• SMILES: S(C)c1ncc(cc1)C(=O)[O-]
• InChI: InChI=1/C7H7NO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=13.7138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.196 g/mol
• logS: -1.68925
• SlogP: 0.167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0145799
• Sterimol/B1: 2.37797
• Sterimol/B2: 2.38113
• Sterimol/B3: 3.41127
• Sterimol/B4: 4.52574
• Sterimol/L: 11.9131

Surface and Volume Properties

• Accessible surface: 339.358
• Positive charged surface: 165.364
• Negative charged surface: 173.994
• Volume: 147.5
• Hydrophobic surface: 193.196
• Hydrophilic surface: 146.162

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• 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