ANALYTICONDISCOVERY-ZINC04222490

MMsINC code: MMs00030939

• Type: Neutral
• Formula: C₂₉H₄₀FN₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)NC(CC(C)C)CO)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H40FN3O5S/c1-16(2)10-19(14-34)31-24(37)12-20-25-21(13-22-28(20,3)9-8-23(36)29(22,4)15-35)39-27(32-25)33-26(38)17-6-5-7-18(30)11-17/h5-7,11,16,19-20,22-23,34-36H,8-10,12-15H2,1-4H3,(H,31,37)(H,32,33,38)/t19-,20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=213.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.719 g/mol
• logS: -6.02517
• SlogP: 3.86327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646092
• Sterimol/B1: 2.04245
• Sterimol/B2: 3.55015
• Sterimol/B3: 5.31424
• Sterimol/B4: 13.6973
• Sterimol/L: 18.543

Surface and Volume Properties

• Accessible surface: 822.556
• Positive charged surface: 537.901
• Negative charged surface: 284.654
• Volume: 518.5
• Hydrophobic surface: 560.62
• Hydrophilic surface: 261.936

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1