ANALYTICONDISCOVERY-ZINC04200955

MMsINC code: MMs00029680

• Type: Neutral
• Formula: C₂₅H₂₆F₂N₆O₄S
• SMILES: s1cccc1CC(NC(=O)C1N(CCC1NC(=O)Nc1ccc(F)cc1F)C(=O)c1n(ccc1)C)C(=O)N
• InChI: InChI=1/C25H26F2N6O4S/c1-32-9-2-5-20(32)24(36)33-10-8-18(31-25(37)30-17-7-6-14(26)12-16(17)27)21(33)23(35)29-19(22(28)34)13-15-4-3-11-38-15/h2-7,9,11-12,18-19,21H,8,10,13H2,1H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t18-,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=115.803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.583 g/mol
• logS: -4.78056
• SlogP: 2.34157
• Reactive groups: 0

Topological Properties

• Globularity: 0.151873
• Sterimol/B1: 4.22615
• Sterimol/B2: 5.43823
• Sterimol/B3: 6.43996
• Sterimol/B4: 8.69217
• Sterimol/L: 19.331

Surface and Volume Properties

• Accessible surface: 813.656
• Positive charged surface: 466.56
• Negative charged surface: 347.096
• Volume: 473.375
• Hydrophobic surface: 623.153
• Hydrophilic surface: 190.503

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