ASINEX-ZINC04384247

MMsINC code: MMs00328847

• Type: Ionized
• Formula: C₇H₅O₃S-
• SMILES: s1cc(cc1C(=O)C)C(=O)[O-]
• InChI: InChI=1/C7H6O3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=21.1815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.18 g/mol
• logS: -1.73367
• SlogP: 0.3142
• Reactive groups: 0

Topological Properties

• Globularity: 0.016013
• Sterimol/B1: 2.38442
• Sterimol/B2: 2.38491
• Sterimol/B3: 3.52227
• Sterimol/B4: 3.89106
• Sterimol/L: 11.3755

Surface and Volume Properties

• Accessible surface: 329.555
• Positive charged surface: 124.319
• Negative charged surface: 205.236
• Volume: 142
• Hydrophobic surface: 188.682
• Hydrophilic surface: 140.873

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