PUBCHEM-ZINC04822526

MMsINC code: MMs03175203

• Type: Neutral
• Formula: C₂₅H₁₈N₁₀O₂S₂
• SMILES: S(C(C(NC(=O)c1ccccc1)C(Sc1ncnc2[nH]cnc12)=O)c1cccnc1)c1ncnc2[nH]cnc12
• InChI: InChI=1/C25H18N10O2S2/c36-22(14-5-2-1-3-6-14)35-16(25(37)39-24-18-21(30-11-28-18)32-13-34-24)19(15-7-4-8-26-9-15)38-23-17-20(29-10-27-17)31-12-33-23/h1-13,16,19H,(H,35,36)(H,27,29,31,33)(H,28,30,32,34)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=163.33 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.619 g/mol
• logS: -8.8562
• SlogP: 3.4606
• Reactive groups: 0

Topological Properties

• Globularity: 0.0881992
• Sterimol/B1: 3.38721
• Sterimol/B2: 4.60343
• Sterimol/B3: 6.52518
• Sterimol/B4: 7.90437
• Sterimol/L: 17.5149

Surface and Volume Properties

• Accessible surface: 800.361
• Positive charged surface: 555.557
• Negative charged surface: 244.803
• Volume: 472.125
• Hydrophobic surface: 500.408
• Hydrophilic surface: 299.953

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0