ANALYTICONDISCOVERY-ZINC04200851

MMsINC code: MMs00029593

• Type: Neutral
• Formula: C₂₂H₂₅F₂N₅O₄S₂
• SMILES: s1cccc1CC(NC(=O)C1N(CC(NC(=O)Nc2ccc(F)cc2F)C1)C(=O)CSC)C(=O)N
• InChI: InChI=1/C22H25F2N5O4S2/c1-34-11-19(30)29-10-13(26-22(33)28-16-5-4-12(23)7-15(16)24)8-18(29)21(32)27-17(20(25)31)9-14-3-2-6-35-14/h2-7,13,17-18H,8-11H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t13-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=102.933 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: 0.0761371
• Sterimol/B1: 2.42164
• Sterimol/B2: 3.25477
• Sterimol/B3: 6.31751
• Sterimol/B4: 11.689
• Sterimol/L: 20.824

Surface and Volume Properties

• Accessible surface: 801.745
• Positive charged surface: 448.698
• Negative charged surface: 353.047
• Volume: 449.125
• Hydrophobic surface: 575.833
• Hydrophilic surface: 225.912

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