PUBCHEM-ZINC04822535

MMsINC code: MMs03175206

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=156.026 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: 0.101672
• Sterimol/B1: 2.59208
• Sterimol/B2: 3.30478
• Sterimol/B3: 4.92849
• Sterimol/B4: 12.6676
• Sterimol/L: 17.9954

Surface and Volume Properties

• Accessible surface: 793.61
• Positive charged surface: 559.248
• Negative charged surface: 234.362
• Volume: 470.5
• Hydrophobic surface: 495.142
• Hydrophilic surface: 298.468

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