CHEMDIV-ZINC00995944

MMsINC code: MMs00861236

• Type: Neutral
• Formula: C₂₈H₂₈F₃N₅O₃S
• SMILES: s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(OC)cc2)c1)C(C)(C)C
• InChI: InChI=1/C28H28F3N5O3S/c1-27(2,3)15-7-10-17-20(11-15)40-26(23(17)24(32)37)34-25(38)19-13-22-33-18(14-5-8-16(39-4)9-6-14)12-21(28(29,30)31)36(22)35-19/h5-6,8-9,12-13,15H,7,10-11H2,1-4H3,(H2,32,37)(H,34,38)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=149.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.624 g/mol
• logS: -9.59304
• SlogP: 6.41284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0114403
• Sterimol/B1: 2.0113
• Sterimol/B2: 3.59727
• Sterimol/B3: 4.80155
• Sterimol/B4: 7.20912
• Sterimol/L: 26.6356

Surface and Volume Properties

• Accessible surface: 856.08
• Positive charged surface: 472.169
• Negative charged surface: 383.91
• Volume: 498.625
• Hydrophobic surface: 532.545
• Hydrophilic surface: 323.535

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