ANALYTICONDISCOVERY-ZINC04222485

MMsINC code: MMs00030933

• Type: Neutral
• Formula: C₂₉H₃₈FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)NC1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H38FN3O4S/c1-28-12-11-23(35)29(2,16-34)22(28)15-21-25(20(28)14-24(36)31-19-9-4-3-5-10-19)32-27(38-21)33-26(37)17-7-6-8-18(30)13-17/h6-8,13,19-20,22-23,34-35H,3-5,9-12,14-16H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=200.143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.704 g/mol
• logS: -6.13943
• SlogP: 4.78897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454186
• Sterimol/B1: 2.19031
• Sterimol/B2: 5.15276
• Sterimol/B3: 7.11325
• Sterimol/B4: 8.40371
• Sterimol/L: 18.4545

Surface and Volume Properties

• Accessible surface: 782.656
• Positive charged surface: 521.311
• Negative charged surface: 261.345
• Volume: 500
• Hydrophobic surface: 594.69
• Hydrophilic surface: 187.966

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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