ANALYTICONDISCOVERY-ZINC04222420

MMsINC code: MMs00030858

• Type: Neutral
• Formula: C₂₉H₃₈FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)N1CCC(CC1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H38FN3O4S/c1-17-9-12-33(13-10-17)24(36)14-20-25-21(15-22-28(20,2)11-8-23(35)29(22,3)16-34)38-27(31-25)32-26(37)18-4-6-19(30)7-5-18/h4-7,17,20,22-23,34-35H,8-16H2,1-3H3,(H,31,32,37)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=208.265 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: 0.0715284
• Sterimol/B1: 2.26771
• Sterimol/B2: 2.77556
• Sterimol/B3: 5.15499
• Sterimol/B4: 12.0755
• Sterimol/L: 19.2339

Surface and Volume Properties

• Accessible surface: 793.191
• Positive charged surface: 530.538
• Negative charged surface: 262.653
• Volume: 502.125
• Hydrophobic surface: 601.659
• Hydrophilic surface: 191.532

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