ANALYTICONDISCOVERY-ZINC04222564

MMsINC code: MMs00031024

• Type: Neutral
• Formula: C₂₆H₃₃F₂N₃O₃S
• SMILES: s1c2c(nc1NCC=C)C(CC(=O)NCc1cc(F)cc(F)c1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H33F2N3O3S/c1-4-7-29-24-31-23-18(11-22(34)30-13-15-8-16(27)10-17(28)9-15)25(2)6-5-21(33)26(3,14-32)20(25)12-19(23)35-24/h4,8-10,18,20-21,32-33H,1,5-7,11-14H2,2-3H3,(H,29,31)(H,30,34)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=174.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.63 g/mol
• logS: -5.05387
• SlogP: 4.40757
• Reactive groups: 0

Topological Properties

• Globularity: 0.071125
• Sterimol/B1: 2.61623
• Sterimol/B2: 4.91213
• Sterimol/B3: 5.88804
• Sterimol/B4: 9.86183
• Sterimol/L: 17.5699

Surface and Volume Properties

• Accessible surface: 768.352
• Positive charged surface: 479.188
• Negative charged surface: 289.164
• Volume: 457.125
• Hydrophobic surface: 534.533
• Hydrophilic surface: 233.819

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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