PUBCHEM-ZINC05158061

MMsINC code: MMs03214389

• Type: Ionized
• Formula: C₈H₇O₃S-
• SMILES: S(=O)(=O)([O-])c1ccccc1C=C
• InChI: InChI=1/C8H8O3S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h2-6H,1H2,(H,9,10,11)/p-1

Potential Energy
Epot(MMFF94)=36.3104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.207 g/mol
• logS: -2.28971
• SlogP: 1.2337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766633
• Sterimol/B1: 2.67573
• Sterimol/B2: 3.39053
• Sterimol/B3: 3.46202
• Sterimol/B4: 5.93405
• Sterimol/L: 10.2452

Surface and Volume Properties

• Accessible surface: 345.41
• Positive charged surface: 134.101
• Negative charged surface: 211.309
• Volume: 157.625
• Hydrophobic surface: 210.469
• Hydrophilic surface: 134.941

Pharmacophoric Properties

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