NCID-ZINC05596795

MMsINC code: MMs02478688

• Type: Neutral
• Formula: C₂₉H₃₀N₄O₅S
• SMILES: s1cccc1-c1nc2c(nc1Nc1ccc(cc1)CC(=O)NC(CCC(OCC)=O)C(OCC)=O)cccc2
• InChI: InChI=1/C29H30N4O5S/c1-3-37-26(35)16-15-23(29(36)38-4-2)31-25(34)18-19-11-13-20(14-12-19)30-28-27(24-10-7-17-39-24)32-21-8-5-6-9-22(21)33-28/h5-14,17,23H,3-4,15-16,18H2,1-2H3,(H,30,33)(H,31,34)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=149.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.648 g/mol
• logS: -6.39544
• SlogP: 5.03557
• Reactive groups: 1

Topological Properties

• Globularity: 0.0974432
• Sterimol/B1: 1.97305
• Sterimol/B2: 4.4508
• Sterimol/B3: 7.57399
• Sterimol/B4: 11.7476
• Sterimol/L: 22.7504

Surface and Volume Properties

• Accessible surface: 933.594
• Positive charged surface: 581.737
• Negative charged surface: 351.856
• Volume: 511.25
• Hydrophobic surface: 749.004
• Hydrophilic surface: 184.59

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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