PUBCHEM-ZINC02012701

MMsINC code: MMs02850185

• Type: Neutral
• Formula: C₂₈H₂₂O₆S₂
• 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)/b19-13+,20-14+

Potential Energy
Epot(MMFF94)=142.817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.61 g/mol
• logS: -9.03286
• SlogP: 5.0564
• Reactive groups: 0

Topological Properties

• Globularity: 0.00279618
• Sterimol/B1: 2.61148
• Sterimol/B2: 3.15111
• Sterimol/B3: 3.17651
• Sterimol/B4: 7.39637
• Sterimol/L: 24.8789

Surface and Volume Properties

• Accessible surface: 800.415
• Positive charged surface: 322.6
• Negative charged surface: 466.743
• Volume: 456.25
• Hydrophobic surface: 585.323
• Hydrophilic surface: 215.092

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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