ANALYTICONDISCOVERY-ZINC04222418

MMsINC code: MMs00030856

• Type: Neutral
• Formula: C₂₇H₃₇FN₄O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NCCN(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37FN4O4S/c1-26-10-9-21(34)27(2,15-33)20(26)14-19-23(18(26)13-22(35)29-11-12-32(3)4)30-25(37-19)31-24(36)16-5-7-17(28)8-6-16/h5-8,18,20-21,33-34H,9-15H2,1-4H3,(H,29,35)(H,30,31,36)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=215.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.681 g/mol
• logS: -4.56618
• SlogP: 3.01787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0432218
• Sterimol/B1: 2.3601
• Sterimol/B2: 4.97816
• Sterimol/B3: 7.40656
• Sterimol/B4: 8.84445
• Sterimol/L: 18.4797

Surface and Volume Properties

• Accessible surface: 800.454
• Positive charged surface: 563.116
• Negative charged surface: 237.338
• Volume: 490.5
• Hydrophobic surface: 604.79
• Hydrophilic surface: 195.664

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1