ACROSORGANICS-ZINC04240615

MMsINC code: MMs00016786

• Type: Ionized
• Formula: C₆H₅O₂S-
• SMILES: S(=O)([O-])c1ccccc1
• InChI: InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=18.8508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.17 g/mol
• logS: -1.65595
• SlogP: 0.9246
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674863
• Sterimol/B1: 3.08566
• Sterimol/B2: 3.08599
• Sterimol/B3: 3.57185
• Sterimol/B4: 4.08137
• Sterimol/L: 9.26556

Surface and Volume Properties

• Accessible surface: 297.276
• Positive charged surface: 136.48
• Negative charged surface: 160.796
• Volume: 121.25
• Hydrophobic surface: 224.793
• Hydrophilic surface: 72.483

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