NCID-ZINC01629311

MMsINC code: MMs02274881

• Type: Neutral
• Formula: C₃₀H₂₄N₄O₃S
• SMILES: s1c(C(=O)CC(=O)C(=O)Nc2ccccc2C)c(nc1-n1nc(cc1-c1ccccc1)-c1ccccc1)C
• InChI: InChI=1/C30H24N4O3S/c1-19-11-9-10-16-23(19)32-29(37)27(36)18-26(35)28-20(2)31-30(38-28)34-25(22-14-7-4-8-15-22)17-24(33-34)21-12-5-3-6-13-21/h3-17H,18H2,1-2H3,(H,32,37)

Potential Energy
Epot(MMFF94)=172.873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.613 g/mol
• logS: -8.94191
• SlogP: 6.06024
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275444
• Sterimol/B1: 3.20427
• Sterimol/B2: 4.94203
• Sterimol/B3: 6.24726
• Sterimol/B4: 8.50238
• Sterimol/L: 22.5453

Surface and Volume Properties

• Accessible surface: 843.447
• Positive charged surface: 449.439
• Negative charged surface: 394.008
• Volume: 484.625
• Hydrophobic surface: 721.905
• Hydrophilic surface: 121.542

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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