ANALYTICONDISCOVERY-ZINC04200954

MMsINC code: MMs00029679

• Type: Neutral
• Formula: C₂₂H₂₅F₂N₅O₄S₂
• SMILES: s1cccc1CC(NC(=O)C1N(CCC1NC(=O)Nc1ccc(F)cc1F)C(=O)CSC)C(=O)N
• InChI: InChI=1/C22H25F2N5O4S2/c1-34-11-18(30)29-7-6-16(28-22(33)27-15-5-4-12(23)9-14(15)24)19(29)21(32)26-17(20(25)31)10-13-3-2-8-35-13/h2-5,8-9,16-17,19H,6-7,10-11H2,1H3,(H2,25,31)(H,26,32)(H2,27,28,33)/t16-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=102.268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.601 g/mol
• logS: -5.51439
• SlogP: 1.69307
• Reactive groups: 0

Topological Properties

• Globularity: 0.157694
• Sterimol/B1: 2.32772
• Sterimol/B2: 5.31878
• Sterimol/B3: 5.38579
• Sterimol/B4: 10.8911
• Sterimol/L: 19.9076

Surface and Volume Properties

• Accessible surface: 798.977
• Positive charged surface: 442.465
• Negative charged surface: 356.512
• Volume: 447.625
• Hydrophobic surface: 589.56
• Hydrophilic surface: 209.417

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0