ANALYTICONDISCOVERY-ZINC03839137

MMsINC code: MMs00026408

• Type: Neutral
• Formula: C₂₄H₂₇F₂N₅O₄S
• SMILES: s1cccc1CC(NC(=O)C1N(CCC1NC(=O)Nc1ccc(F)cc1F)C(=O)C=C(C)C)C(=O)N
• InChI: InChI=1/C24H27F2N5O4S/c1-13(2)10-20(32)31-8-7-18(30-24(35)29-17-6-5-14(25)11-16(17)26)21(31)23(34)28-19(22(27)33)12-15-4-3-9-36-15/h3-6,9-11,18-19,21H,7-8,12H2,1-2H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=106.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.573 g/mol
• logS: -5.67954
• SlogP: 2.29627
• Reactive groups: 0

Topological Properties

• Globularity: 0.146395
• Sterimol/B1: 4.52735
• Sterimol/B2: 4.71742
• Sterimol/B3: 6.12296
• Sterimol/B4: 8.4513
• Sterimol/L: 19.5035

Surface and Volume Properties

• Accessible surface: 796.706
• Positive charged surface: 461.961
• Negative charged surface: 334.745
• Volume: 457.375
• Hydrophobic surface: 633.364
• Hydrophilic surface: 163.342

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