NCID-ZINC01762238

MMsINC code: MMs02367997

• Type: Neutral
• Formula: C₁₈H₂₀N₈O₆S
• SMILES: S(=O)(=O)(NC(CCC(O)=O)C(O)=O)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1
• InChI: InChI=1/C18H20N8O6S/c19-15-14-16(25-18(20)24-15)22-8-10(23-14)7-21-9-1-3-11(4-2-9)33(31,32)26-12(17(29)30)5-6-13(27)28/h1-4,8,12,21,26H,5-7H2,(H,27,28)(H,29,30)(H4,19,20,22,24,25)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=53.7915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.474 g/mol
• logS: -2.80939
• SlogP: 0.059
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334809
• Sterimol/B1: 2.48232
• Sterimol/B2: 2.92064
• Sterimol/B3: 4.76696
• Sterimol/B4: 6.78326
• Sterimol/L: 23.3277

Surface and Volume Properties

• Accessible surface: 718.353
• Positive charged surface: 462.114
• Negative charged surface: 256.24
• Volume: 388.75
• Hydrophobic surface: 236.967
• Hydrophilic surface: 481.386

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0