ANALYTICONDISCOVERY-ZINC04222421

MMsINC code: MMs00030859

• Type: Neutral
• Formula: C₂₈H₃₆FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)N1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H36FN3O4S/c1-27-11-10-22(34)28(2,16-33)21(27)15-20-24(19(27)14-23(35)32-12-4-3-5-13-32)30-26(37-20)31-25(36)17-6-8-18(29)9-7-17/h6-9,19,21-22,33-34H,3-5,10-16H2,1-2H3,(H,30,31,36)/t19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=206.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.677 g/mol
• logS: -5.31645
• SlogP: 4.35257
• Reactive groups: 0

Topological Properties

• Globularity: 0.066266
• Sterimol/B1: 2.7517
• Sterimol/B2: 4.87715
• Sterimol/B3: 6.78951
• Sterimol/B4: 7.13662
• Sterimol/L: 19.5751

Surface and Volume Properties

• Accessible surface: 764.474
• Positive charged surface: 509.947
• Negative charged surface: 254.528
• Volume: 486.5
• Hydrophobic surface: 590.967
• Hydrophilic surface: 173.507

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: 0