CHEMDIV-ZINC01869637

MMsINC code: MMs00869025

• Type: Neutral
• Formula: C₂₇H₂₇F₃N₄O₄S
• SMILES: s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)c1)C(C)(C)C
• InChI: InChI=1/C27H27F3N4O4S/c1-5-37-25(36)22-15-9-8-14(26(2,3)4)11-19(15)39-24(22)32-23(35)17-13-21-31-16(18-7-6-10-38-18)12-20(27(28,29)30)34(21)33-17/h6-7,10,12-14H,5,8-9,11H2,1-4H3,(H,32,35)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=130.002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.597 g/mol
• logS: -9.75105
• SlogP: 7.07504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0218488
• Sterimol/B1: 2.34056
• Sterimol/B2: 2.51597
• Sterimol/B3: 4.89552
• Sterimol/B4: 10.413
• Sterimol/L: 23.9791

Surface and Volume Properties

• Accessible surface: 847.593
• Positive charged surface: 443.58
• Negative charged surface: 404.013
• Volume: 486.5
• Hydrophobic surface: 571.536
• Hydrophilic surface: 276.057

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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