NCID-ZINC04366940

MMsINC code: MMs02384372

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(NCC)cc1)c(O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C18H17N3O8S2/c1-2-19-11-3-5-12(6-4-11)20-21-17-15(31(27,28)29)8-10-7-13(30(24,25)26)9-14(22)16(10)18(17)23/h3-9,19,22-23H,2H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+

Potential Energy
Epot(MMFF94)=77.9078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.479 g/mol
• logS: -4.65547
• SlogP: 2.4602
• Reactive groups: 0

Topological Properties

• Globularity: 0.00989209
• Sterimol/B1: 2.97295
• Sterimol/B2: 3.377
• Sterimol/B3: 4.88737
• Sterimol/B4: 6.38728
• Sterimol/L: 21.235

Surface and Volume Properties

• Accessible surface: 684.689
• Positive charged surface: 349.659
• Negative charged surface: 323.638
• Volume: 365.625
• Hydrophobic surface: 348.823
• Hydrophilic surface: 335.866

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• 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