APOLLO-ZINC00158619

MMsINC code: MMs00044992

• Type: Neutral
• Formula: C₈H₅NO₂S
• 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)

Potential Energy
Epot(MMFF94)=26.9482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.199 g/mol
• logS: -2.03939
• SlogP: 1.9945
• Reactive groups: 0

Topological Properties

• Globularity: 2.64968e-07
• Sterimol/B1: 2.18435
• Sterimol/B2: 2.18565
• Sterimol/B3: 2.90566
• Sterimol/B4: 5.09287
• Sterimol/L: 11.925

Surface and Volume Properties

• Accessible surface: 335.365
• Positive charged surface: 175.01
• Negative charged surface: 160.356
• Volume: 148.375
• Hydrophobic surface: 184.785
• Hydrophilic surface: 150.58

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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