ANALYTICONDISCOVERY-ZINC04221952

MMsINC code: MMs00030356

• Type: Neutral
• Formula: C₂₈H₃₉FN₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1Nc1ccc(F)cc1)C)C
• InChI: InChI=1/C28H39FN4O3S/c1-17(26(35)30-10-11-33-12-14-36-15-13-33)21-8-9-28(3)16-22-24(18(2)23(28)25(21)34)32-27(37-22)31-20-6-4-19(29)5-7-20/h4-7,17-18,21,23,25,34H,8-16H2,1-3H3,(H,30,35)(H,31,32)/t17-,18-,21-,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=159.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.709 g/mol
• logS: -5.35119
• SlogP: 4.16327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0258017
• Sterimol/B1: 2.08666
• Sterimol/B2: 3.01604
• Sterimol/B3: 4.30359
• Sterimol/B4: 7.41132
• Sterimol/L: 26.3468

Surface and Volume Properties

• Accessible surface: 827.223
• Positive charged surface: 589.856
• Negative charged surface: 237.367
• Volume: 500.75
• Hydrophobic surface: 665.315
• Hydrophilic surface: 161.908

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0