ACROSORGANICS-ZINC04262432

MMsINC code: MMs00017512

• Type: Neutral
• Formula: C₁₆H₁₀O₁₂S₄
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)c2c3c1ccc1c3c(cc2)c(S(O)(=O)=O)cc1S(O)(=O)=O
• InChI: InChI=1/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)

Potential Energy
Epot(MMFF94)=82.9687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.508 g/mol
• logS: -6.6703
• SlogP: -0.692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292589
• Sterimol/B1: 2.9728
• Sterimol/B2: 3.16274
• Sterimol/B3: 3.16661
• Sterimol/B4: 7.92474
• Sterimol/L: 13.8428

Surface and Volume Properties

• Accessible surface: 610.554
• Positive charged surface: 179.567
• Negative charged surface: 397.774
• Volume: 346.625
• Hydrophobic surface: 163.072
• Hydrophilic surface: 447.482

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 12
• 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