PUBCHEM-ZINC02012701

MMsINC code: MMs02850186

• Type: Ionized
• Formula: C₂₈H₂₀O₆S₂-2
• SMILES: S(=O)(=O)([O-])c1ccccc1\C=C\c1ccc(cc1)-c1ccc(cc1)\C=C\c1ccccc1S(=O)(=O)[O-]
• InChI: InChI=1/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/p-2/b19-13+,20-14+

Potential Energy
Epot(MMFF94)=118.976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.594 g/mol
• logS: -9.1759
• SlogP: 5.5026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275924
• Sterimol/B1: 2.18862
• Sterimol/B2: 3.34552
• Sterimol/B3: 5.60125
• Sterimol/B4: 6.07372
• Sterimol/L: 25.3408

Surface and Volume Properties

• Accessible surface: 797.064
• Positive charged surface: 332.962
• Negative charged surface: 460.28
• Volume: 457.375
• Hydrophobic surface: 600.304
• Hydrophilic surface: 196.76

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0