ASINEX-ZINC02383077

MMsINC code: MMs00270661

• Type: Ionized
• Formula: C₆H₅O₂S-
• SMILES: s1cc(cc1C)C(=O)[O-]
• InChI: InChI=1/C6H6O2S/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=13.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.17 g/mol
• logS: -1.58187
• SlogP: 0.42002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0242418
• Sterimol/B1: 2.37431
• Sterimol/B2: 2.37461
• Sterimol/B3: 3.61483
• Sterimol/B4: 4.14111
• Sterimol/L: 9.89168

Surface and Volume Properties

• Accessible surface: 295.812
• Positive charged surface: 116.039
• Negative charged surface: 179.773
• Volume: 123.625
• Hydrophobic surface: 200.816
• Hydrophilic surface: 94.996

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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