NCID-ZINC05723781

MMsINC code: MMs02490593

• Type: Neutral
• Formula: C₃₁H₂₄N₄O₄S
• SMILES: s1c(C(=O)CC(=O)C(=O)Nc2ccc(cc2)C(=O)C)c(nc1-n1nc(cc1-c1ccccc1)-c1ccccc1)C
• InChI: InChI=1/C31H24N4O4S/c1-19-29(27(37)18-28(38)30(39)33-24-15-13-21(14-16-24)20(2)36)40-31(32-19)35-26(23-11-7-4-8-12-23)17-25(34-35)22-9-5-3-6-10-22/h3-17H,18H2,1-2H3,(H,33,39)

Potential Energy
Epot(MMFF94)=179.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.623 g/mol
• logS: -9.09371
• SlogP: 5.95442
• Reactive groups: 0

Topological Properties

• Globularity: 0.00741784
• Sterimol/B1: 2.54093
• Sterimol/B2: 2.94137
• Sterimol/B3: 3.28864
• Sterimol/B4: 12.4075
• Sterimol/L: 24.0267

Surface and Volume Properties

• Accessible surface: 862.409
• Positive charged surface: 457.138
• Negative charged surface: 405.272
• Volume: 504.625
• Hydrophobic surface: 689.393
• Hydrophilic surface: 173.016

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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