ACROSORGANICS-ZINC04261887

MMsINC code: MMs00016981

• Type: Ionized
• Formula: C₂₃H₁₅O₉S-3
• 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)/p-3/b19-14-

Potential Energy
Epot(MMFF94)=88.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.43 g/mol
• logS: -5.57596
• SlogP: -0.20729
• Reactive groups: 1

Topological Properties

• Globularity: 0.311982
• Sterimol/B1: 2.80038
• Sterimol/B2: 6.43923
• Sterimol/B3: 6.86669
• Sterimol/B4: 7.84371
• Sterimol/L: 14.3695

Surface and Volume Properties

• Accessible surface: 659.032
• Positive charged surface: 274.084
• Negative charged surface: 384.386
• Volume: 388.625
• Hydrophobic surface: 335.983
• Hydrophilic surface: 323.049

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 7
• 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