NCID-ZINC05064502

MMsINC code: MMs02435867

• Type: Neutral
• Formula: C₂₀H₁₉Cl₂N₃O₉S₃
• SMILES: ClCCN(S(=O)(=O)c1ccc(N=Nc2c3c(cc(S(O)(=O)=O)c2O)cc(S(O)(=O)=O)cc3)cc1)CCCl
• InChI: InChI=1/C20H19Cl2N3O9S3/c21-7-9-25(10-8-22)35(27,28)15-3-1-14(2-4-15)23-24-19-17-6-5-16(36(29,30)31)11-13(17)12-18(20(19)26)37(32,33)34/h1-6,11-12,26H,7-10H2,(H,29,30,31)(H,32,33,34)/b24-23+

Potential Energy
Epot(MMFF94)=86.9346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.488 g/mol
• logS: -6.33787
• SlogP: 2.7911
• Reactive groups: 1

Topological Properties

• Globularity: 0.0396019
• Sterimol/B1: 3.07072
• Sterimol/B2: 5.08757
• Sterimol/B3: 5.40176
• Sterimol/B4: 8.37473
• Sterimol/L: 19.4836

Surface and Volume Properties

• Accessible surface: 804.821
• Positive charged surface: 304.737
• Negative charged surface: 489.013
• Volume: 456.125
• Hydrophobic surface: 354.126
• Hydrophilic surface: 450.695

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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