NCID-ZINC04822440

MMsINC code: MMs02409634

• Type: Neutral
• Formula: C₂₉H₂₁N₅O₆S
• SMILES: S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(cc1)-c1ccc(N=Nc3cc(C(O)=O)c(O)cc3)cc1)c(N)cc2
• InChI: InChI=1/C29H21N5O6S/c30-26-13-5-19-15-23(41(38,39)40)11-12-24(19)28(26)34-32-21-8-3-18(4-9-21)17-1-6-20(7-2-17)31-33-22-10-14-27(35)25(16-22)29(36)37/h1-16,35H,30H2,(H,36,37)(H,38,39,40)/b33-31+,34-32+

Potential Energy
Epot(MMFF94)=187.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.582 g/mol
• logS: -8.85314
• SlogP: 7.0046
• Reactive groups: 0

Topological Properties

• Globularity: 0.00173322
• Sterimol/B1: 2.64061
• Sterimol/B2: 2.99174
• Sterimol/B3: 3.99162
• Sterimol/B4: 8.48945
• Sterimol/L: 25.7485

Surface and Volume Properties

• Accessible surface: 856.442
• Positive charged surface: 418.44
• Negative charged surface: 417.694
• Volume: 488.5
• Hydrophobic surface: 551.58
• Hydrophilic surface: 304.862

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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: 3
• Oprea's lead like rule: 0