NCID-ZINC04430723

MMsINC code: MMs02388400

• Type: Neutral
• Formula: C₁₁H₁₂O₄S
• SMILES: S(=O)(=O)(CC(=O)\C=C(\O)/C)c1ccccc1
• InChI: InChI=1/C11H12O4S/c1-9(12)7-10(13)8-16(14,15)11-5-3-2-4-6-11/h2-7,12H,8H2,1H3/b9-7-

Potential Energy
Epot(MMFF94)=28.5374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 240.279 g/mol
• logS: -2.04418
• SlogP: 1.4912
• Reactive groups: 1

Topological Properties

• Globularity: 0.0808715
• Sterimol/B1: 2.37343
• Sterimol/B2: 3.25734
• Sterimol/B3: 4.18566
• Sterimol/B4: 4.98492
• Sterimol/L: 14.7781

Surface and Volume Properties

• Accessible surface: 442.582
• Positive charged surface: 224.302
• Negative charged surface: 218.281
• Volume: 212.125
• Hydrophobic surface: 330.934
• Hydrophilic surface: 111.648

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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