APOLLO-ZINC00039459

MMsINC code: MMs00042136

• Type: Ionized
• Formula: C₅H₄NO₂S-
• SMILES: s1cnc(C)c1C(=O)[O-]
• InChI: InChI=1/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=10.7997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.158 g/mol
• logS: -0.95067
• SlogP: -0.18498
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451193
• Sterimol/B1: 2.37766
• Sterimol/B2: 2.37776
• Sterimol/B3: 2.5321
• Sterimol/B4: 6.23613
• Sterimol/L: 8.8294

Surface and Volume Properties

• Accessible surface: 284.549
• Positive charged surface: 134.283
• Negative charged surface: 150.267
• Volume: 116.5
• Hydrophobic surface: 156.568
• Hydrophilic surface: 127.981

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