NCID-ZINC04523161

MMsINC code: MMs02389663

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(N=Nc1ccc(NC(=O)c3ccc(N)cc3)cc1C)cc2
• InChI: InChI=1/C24H20N4O7S2/c1-14-10-18(26-24(29)15-2-5-17(25)6-3-15)8-9-22(14)28-27-19-7-4-16-11-20(36(30,31)32)13-23(21(16)12-19)37(33,34)35/h2-13H,25H2,1H3,(H,26,29)(H,30,31,32)(H,33,34,35)/b28-27+

Potential Energy
Epot(MMFF94)=118.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.577 g/mol
• logS: -7.10704
• SlogP: 3.76012
• Reactive groups: 0

Topological Properties

• Globularity: 0.00879783
• Sterimol/B1: 2.04557
• Sterimol/B2: 2.07619
• Sterimol/B3: 3.92953
• Sterimol/B4: 9.20423
• Sterimol/L: 25.2028

Surface and Volume Properties

• Accessible surface: 793.565
• Positive charged surface: 376.546
• Negative charged surface: 405.957
• Volume: 442.625
• Hydrophobic surface: 465.598
• Hydrophilic surface: 327.967

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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