ACROSORGANICS-ZINC04261887

MMsINC code: MMs00016980

• Type: Neutral
• Formula: C₂₃H₁₈O₉S
• SMILES: S(O)(=O)(=O)c1ccccc1\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/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14-

Potential Energy
Epot(MMFF94)=118.346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.454 g/mol
• logS: -4.98354
• SlogP: 2.23901
• Reactive groups: 1

Topological Properties

• Globularity: 0.292007
• Sterimol/B1: 2.78289
• Sterimol/B2: 4.59959
• Sterimol/B3: 7.25453
• Sterimol/B4: 8.90782
• Sterimol/L: 15.4441

Surface and Volume Properties

• Accessible surface: 669.046
• Positive charged surface: 369.906
• Negative charged surface: 296.379
• Volume: 389.375
• Hydrophobic surface: 336.105
• Hydrophilic surface: 332.941

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