ANALYTICONDISCOVERY-ZINC04222479

MMsINC code: MMs00030926

• Type: Neutral
• Formula: C₂₇H₃₆FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)N(CC)CC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H36FN3O4S/c1-5-31(6-2)22(34)13-18-23-19(14-20-26(18,3)11-10-21(33)27(20,4)15-32)36-25(29-23)30-24(35)16-8-7-9-17(28)12-16/h7-9,12,18,20-21,32-33H,5-6,10-11,13-15H2,1-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=199.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.666 g/mol
• logS: -5.21672
• SlogP: 4.20847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848032
• Sterimol/B1: 2.34746
• Sterimol/B2: 3.7604
• Sterimol/B3: 6.39361
• Sterimol/B4: 9.59484
• Sterimol/L: 19.446

Surface and Volume Properties

• Accessible surface: 771.159
• Positive charged surface: 495.258
• Negative charged surface: 275.901
• Volume: 477.75
• Hydrophobic surface: 557.299
• Hydrophilic surface: 213.86

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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