ENAMINE-ZINC02849675

MMsINC code: MMs01287957

• Type: Ionized
• Formula: C₂₃H₁₈N₃O₅S₂-
• SMILES: s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])ccc1
• InChI: InChI=1/C23H19N3O5S2/c24-13-19-18-6-1-2-7-20(18)32-22(19)25-21(27)15-4-3-5-17(12-15)33(30,31)26-16-10-8-14(9-11-16)23(28)29/h3-5,8-12,26H,1-2,6-7H2,(H,25,27)(H,28,29)/p-1

Potential Energy
Epot(MMFF94)=57.2155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.545 g/mol
• logS: -6.65131
• SlogP: 2.91512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0870147
• Sterimol/B1: 2.55536
• Sterimol/B2: 3.21618
• Sterimol/B3: 6.54804
• Sterimol/B4: 8.96426
• Sterimol/L: 17.4296

Surface and Volume Properties

• Accessible surface: 724.887
• Positive charged surface: 369.28
• Negative charged surface: 355.607
• Volume: 416.875
• Hydrophobic surface: 447.77
• Hydrophilic surface: 277.117

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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