NCID-ZINC04404471

MMsINC code: MMs02385197

• Type: Neutral
• Formula: C₂₀H₁₄O₁₀S₂
• SMILES: S(O)(=O)(=O)C1=C\C(\C=CC1=O)=C(\c1ccccc1C(O)=O)/c1cc(S(O)(=O)=O)c(O)cc1
• InChI: InChI=1/C20H14O10S2/c21-15-7-5-11(9-17(15)31(25,26)27)19(13-3-1-2-4-14(13)20(23)24)12-6-8-16(22)18(10-12)32(28,29)30/h1-10,21H,(H,23,24)(H,25,26,27)(H,28,29,30)/b19-12-

Potential Energy
Epot(MMFF94)=85.3635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.454 g/mol
• logS: -5.20024
• SlogP: 0.73549
• Reactive groups: 1

Topological Properties

• Globularity: 0.182869
• Sterimol/B1: 2.4722
• Sterimol/B2: 3.03805
• Sterimol/B3: 6.93256
• Sterimol/B4: 9.30963
• Sterimol/L: 15.5228

Surface and Volume Properties

• Accessible surface: 647.813
• Positive charged surface: 288.836
• Negative charged surface: 357.276
• Volume: 364.625
• Hydrophobic surface: 275.911
• Hydrophilic surface: 371.902

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• 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