ACROSORGANICS-ZINC00084918

MMsINC code: MMs00003854

• Type: Ionized
• Formula: C₈H₇O₂S-
• SMILES: S(CC(=O)[O-])c1ccccc1
• InChI: InChI=1/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=34.3474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.208 g/mol
• logS: -2.66257
• SlogP: 0.5286
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428548
• Sterimol/B1: 2.55431
• Sterimol/B2: 3.42353
• Sterimol/B3: 3.56382
• Sterimol/B4: 4.10126
• Sterimol/L: 11.6676

Surface and Volume Properties

• Accessible surface: 351.105
• Positive charged surface: 149.294
• Negative charged surface: 201.812
• Volume: 152.5
• Hydrophobic surface: 224.101
• Hydrophilic surface: 127.004

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