NCID-ZINC04707604

MMsINC code: MMs02395569

• Type: Neutral
• Formula: C₂₃H₁₈N₆O₁₀S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(N)c1N=Nc1ccc([N+](=O)[O-])cc1)c(O)c(N=Nc1ccccc1OC)c(S(O)(=O)=O)c2
• InChI: InChI=1/C23H18N6O10S2/c1-39-16-5-3-2-4-15(16)26-28-22-18(41(36,37)38)11-12-10-17(40(33,34)35)21(20(24)19(12)23(22)30)27-25-13-6-8-14(9-7-13)29(31)32/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38)/b27-25+,28-26+

Potential Energy
Epot(MMFF94)=165.94 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.561 g/mol
• logS: -7.34804
• SlogP: 4.2372
• Reactive groups: 0

Topological Properties

• Globularity: 0.00753331
• Sterimol/B1: 1.969
• Sterimol/B2: 3.09249
• Sterimol/B3: 3.23523
• Sterimol/B4: 11.6358
• Sterimol/L: 21.0979

Surface and Volume Properties

• Accessible surface: 802.666
• Positive charged surface: 395.527
• Negative charged surface: 397.9
• Volume: 462.875
• Hydrophobic surface: 461.476
• Hydrophilic surface: 341.19

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 3
• Oprea's lead like rule: 0