IBS-ZINC06664720

MMsINC code: MMs01963851

• Type: Neutral
• Formula: C₂₀H₁₈N₂O₅S
• SMILES: S1(=O)(=O)CC(N2C(C(C(=O)c3ccccc3)=C(O)C2=O)c2cccnc2)CC1
• InChI: InChI=1/C20H18N2O5S/c23-18(13-5-2-1-3-6-13)16-17(14-7-4-9-21-11-14)22(20(25)19(16)24)15-8-10-28(26,27)12-15/h1-7,9,11,15,17,24H,8,10,12H2/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=78.8792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.439 g/mol
• logS: -3.06624
• SlogP: 1.9425
• Reactive groups: 1

Topological Properties

• Globularity: 0.190121
• Sterimol/B1: 2.56373
• Sterimol/B2: 2.65315
• Sterimol/B3: 6.43567
• Sterimol/B4: 8.32219
• Sterimol/L: 16.0881

Surface and Volume Properties

• Accessible surface: 600.928
• Positive charged surface: 323.634
• Negative charged surface: 277.294
• Volume: 348.5
• Hydrophobic surface: 412.971
• Hydrophilic surface: 187.957

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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