APOLLO-ZINC00158619

MMsINC code: MMs00044993

• Type: Ionized
• Formula: C₈H₄NO₂S-
• SMILES: s1c2cc(ccc2nc1)C(=O)[O-]
• InChI: InChI=1/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=26.0268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.191 g/mol
• logS: -2.29984
• SlogP: 0.6598
• Reactive groups: 0

Topological Properties

• Globularity: 1.22612e-08
• Sterimol/B1: 2.18482
• Sterimol/B2: 2.18518
• Sterimol/B3: 2.90029
• Sterimol/B4: 5.15134
• Sterimol/L: 11.4152

Surface and Volume Properties

• Accessible surface: 326.85
• Positive charged surface: 139.012
• Negative charged surface: 187.838
• Volume: 148
• Hydrophobic surface: 182.662
• Hydrophilic surface: 144.188

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