NCID-ZINC04523163

MMsINC code: MMs02389666

• Type: Neutral
• Formula: C₂₅H₂₀N₄O₁₀S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(NC(=O)C)cc1)c(OC(=O)c1ccc(N)cc1)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C25H20N4O10S2/c1-13(30)27-17-6-8-18(9-7-17)28-29-23-21(41(36,37)38)11-15-10-19(40(33,34)35)12-20(22(15)24(23)31)39-25(32)14-2-4-16(26)5-3-14/h2-12,31H,26H2,1H3,(H,27,30)(H,33,34,35)(H,36,37,38)/b29-28+

Potential Energy
Epot(MMFF94)=137.165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.585 g/mol
• logS: -6.93814
• SlogP: 3.0826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336709
• Sterimol/B1: 3.29492
• Sterimol/B2: 4.19263
• Sterimol/B3: 7.98139
• Sterimol/B4: 9.17771
• Sterimol/L: 20.8857

Surface and Volume Properties

• Accessible surface: 842.334
• Positive charged surface: 416.704
• Negative charged surface: 416.253
• Volume: 476.375
• Hydrophobic surface: 470.24
• Hydrophilic surface: 372.094

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• 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