NCID-ZINC04365654

MMsINC code: MMs02384111

• Type: Neutral
• Formula: C₂₆H₁₉N₃O₆S₂
• SMILES: S(O)(=O)(=O)c1cc2cc(S(O)(=O)=O)ccc2cc1N=Nc1c2c(cccc2)c(Nc2ccccc2)cc1
• InChI: InChI=1/C26H19N3O6S2/c30-36(31,32)20-11-10-17-15-25(26(37(33,34)35)16-18(17)14-20)29-28-24-13-12-23(21-8-4-5-9-22(21)24)27-19-6-2-1-3-7-19/h1-16,27H,(H,30,31,32)(H,33,34,35)/b29-28+

Potential Energy
Epot(MMFF94)=124.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.585 g/mol
• logS: -8.7539
• SlogP: 5.514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0141898
• Sterimol/B1: 3.00082
• Sterimol/B2: 3.25519
• Sterimol/B3: 3.9047
• Sterimol/B4: 9.53107
• Sterimol/L: 21.8128

Surface and Volume Properties

• Accessible surface: 763.614
• Positive charged surface: 333.857
• Negative charged surface: 412.208
• Volume: 442.625
• Hydrophobic surface: 524.58
• Hydrophilic surface: 239.034

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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