ANALYTICONDISCOVERY-ZINC04222491

MMsINC code: MMs00030940

• Type: Neutral
• Formula: C₂₉H₃₈FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)N1CCC(CC1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H38FN3O4S/c1-17-8-11-33(12-9-17)24(36)14-20-25-21(15-22-28(20,2)10-7-23(35)29(22,3)16-34)38-27(31-25)32-26(37)18-5-4-6-19(30)13-18/h4-6,13,17,20,22-23,34-35H,7-12,14-16H2,1-3H3,(H,31,32,37)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=205.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.704 g/mol
• logS: -5.83167
• SlogP: 4.59857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717045
• Sterimol/B1: 2.2684
• Sterimol/B2: 2.76886
• Sterimol/B3: 5.1563
• Sterimol/B4: 12.0826
• Sterimol/L: 18.9402

Surface and Volume Properties

• Accessible surface: 791.448
• Positive charged surface: 530.151
• Negative charged surface: 261.297
• Volume: 500.375
• Hydrophobic surface: 599.963
• Hydrophilic surface: 191.485

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