SIAL-ZINC04583901

MMsINC code: MMs03924557

• Type: Neutral
• Formula: C₁₈H₁₆N₄O₉S₂
• SMILES: S(O)(=O)(=O)c1cc(C)c(-n2nc(C)c(N=Nc3cc(S(O)(=O)=O)ccc3C(O)=O)c2O)cc1
• InChI: InChI=1/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19-

Potential Energy
Epot(MMFF94)=139.465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.477 g/mol
• logS: -3.9243
• SlogP: 1.67034
• Reactive groups: 0

Topological Properties

• Globularity: 0.234238
• Sterimol/B1: 3.60044
• Sterimol/B2: 3.89722
• Sterimol/B3: 6.2123
• Sterimol/B4: 7.82014
• Sterimol/L: 14.9291

Surface and Volume Properties

• Accessible surface: 635.665
• Positive charged surface: 301.713
• Negative charged surface: 333.952
• Volume: 378.5
• Hydrophobic surface: 315.861
• Hydrophilic surface: 319.804

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0