PUBCHEM-ZINC05974616

MMsINC code: MMs03470319

• Type: Neutral
• Formula: C₁₅H₁₂O₄S
• SMILES: s1cc(cc1Cc1ccccc1)C(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7-9,17H,6H2,(H,18,19)/b14-8-

Potential Energy
Epot(MMFF94)=58.8322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.323 g/mol
• logS: -3.47513
• SlogP: 3.04807
• Reactive groups: 1

Topological Properties

• Globularity: 0.0742059
• Sterimol/B1: 2.22037
• Sterimol/B2: 3.29857
• Sterimol/B3: 5.29898
• Sterimol/B4: 5.72379
• Sterimol/L: 16.1544

Surface and Volume Properties

• Accessible surface: 509.727
• Positive charged surface: 254.516
• Negative charged surface: 255.211
• Volume: 260
• Hydrophobic surface: 342.058
• Hydrophilic surface: 167.669

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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