PUBCHEM-ZINC05341661

MMsINC code: MMs03244725

• Type: Ionized
• Formula: C₈H₉O₂S-
• SMILES: S(=O)([O-])c1ccc(cc1)CC
• InChI: InChI=1/C8H10O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h3-6H,2H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=20.8188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.224 g/mol
• logS: -2.64509
• SlogP: 1.48697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0951085
• Sterimol/B1: 2.68771
• Sterimol/B2: 3.45023
• Sterimol/B3: 3.45389
• Sterimol/B4: 3.96781
• Sterimol/L: 11.5942

Surface and Volume Properties

• Accessible surface: 352.446
• Positive charged surface: 191.195
• Negative charged surface: 161.251
• Volume: 156
• Hydrophobic surface: 257.984
• Hydrophilic surface: 94.462

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