NCID-ZINC05812056

MMsINC code: MMs02501281

• Type: Neutral
• Formula: C₂₃H₁₈O₉S
• SMILES: S(O)(=O)(=O)c1cc(ccc1)/C(=C\1/C=C(C(O)=O)C(=O)C(=C/1)C)/c1cc(C(O)=O)c(O)c(c1)C
• InChI: InChI=1/C23H18O9S/c1-11-6-14(9-17(20(11)24)22(26)27)19(13-4-3-5-16(8-13)33(30,31)32)15-7-12(2)21(25)18(10-15)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-15+

Potential Energy
Epot(MMFF94)=100.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.454 g/mol
• logS: -5.29699
• SlogP: 2.23901
• Reactive groups: 1

Topological Properties

• Globularity: 0.209654
• Sterimol/B1: 2.30359
• Sterimol/B2: 3.09
• Sterimol/B3: 7.06498
• Sterimol/B4: 9.54947
• Sterimol/L: 14.8076

Surface and Volume Properties

• Accessible surface: 699.433
• Positive charged surface: 375.667
• Negative charged surface: 320.584
• Volume: 392.375
• Hydrophobic surface: 332.622
• Hydrophilic surface: 366.811

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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: 0