NCID-ZINC01654774

MMsINC code: MMs02293438

• Type: Neutral
• Formula: C₁₉H₂₂N₈O₆S
• SMILES: S(O)(=O)(=O)CCC(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(O)=O
• InChI: InChI=1/C19H22N8O6S/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H,31,32,33)(H4,20,21,22,25,26)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=97.987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.501 g/mol
• logS: -3.39128
• SlogP: -0.6178
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956421
• Sterimol/B1: 2.50546
• Sterimol/B2: 3.97235
• Sterimol/B3: 5.87923
• Sterimol/B4: 9.34507
• Sterimol/L: 19.9128

Surface and Volume Properties

• Accessible surface: 748.819
• Positive charged surface: 468.618
• Negative charged surface: 280.201
• Volume: 406.125
• Hydrophobic surface: 278.048
• Hydrophilic surface: 470.771

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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