ANALYTICONDISCOVERY-ZINC04222155

MMsINC code: MMs00030605

• Type: Neutral
• Formula: C₂₇H₃₄FN₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H34FN3O5S/c1-26-8-7-21(33)27(2,15-32)20(26)14-19-23(18(26)13-22(34)31-9-11-36-12-10-31)29-25(37-19)30-24(35)16-3-5-17(28)6-4-16/h3-6,18,20-21,32-33H,7-15H2,1-2H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=228.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.649 g/mol
• logS: -4.85378
• SlogP: 3.19887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646876
• Sterimol/B1: 2.67948
• Sterimol/B2: 4.82471
• Sterimol/B3: 6.30136
• Sterimol/B4: 6.75174
• Sterimol/L: 19.6862

Surface and Volume Properties

• Accessible surface: 754.664
• Positive charged surface: 512.006
• Negative charged surface: 242.657
• Volume: 473.5
• Hydrophobic surface: 568.396
• Hydrophilic surface: 186.268

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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