CHEMDIV-ZINC02082392

MMsINC code: MMs00870453

• Type: Neutral
• Formula: C₂₉H₂₉F₃N₄O₄S
• SMILES: s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(OC)cc2)c1)C(C)(C)C
• InChI: InChI=1/C29H29F3N4O4S/c1-28(2,3)16-8-11-18-21(12-16)41-26(24(18)27(38)40-5)34-25(37)20-14-23-33-19(15-6-9-17(39-4)10-7-15)13-22(29(30,31)32)36(23)35-20/h6-7,9-10,13-14,16H,8,11-12H2,1-5H3,(H,34,37)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=162.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.635 g/mol
• logS: -9.72265
• SlogP: 7.10054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0115885
• Sterimol/B1: 3.08475
• Sterimol/B2: 3.9445
• Sterimol/B3: 4.62231
• Sterimol/B4: 7.19579
• Sterimol/L: 26.6433

Surface and Volume Properties

• Accessible surface: 881.707
• Positive charged surface: 503.758
• Negative charged surface: 377.949
• Volume: 511.375
• Hydrophobic surface: 620.69
• Hydrophilic surface: 261.017

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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