ANALYTICONDISCOVERY-ZINC04222021

MMsINC code: MMs00030450

• Type: Neutral
• Formula: C₃₂H₄₅N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NC3CC3)C)C(c2nc1NC(=O)c1ccc(cc1)CN1CCN(CC1)C)C)C
• InChI: InChI=1/C32H45N5O3S/c1-19(29(39)33-23-9-10-23)24-11-12-32(3)17-25-27(20(2)26(32)28(24)38)34-31(41-25)35-30(40)22-7-5-21(6-8-22)18-37-15-13-36(4)14-16-37/h5-8,19-20,23-24,26,28,38H,9-18H2,1-4H3,(H,33,39)(H,34,35,40)/t19-,20-,24-,26+,28-,32-/m0/s1

Potential Energy
Epot(MMFF94)=173.065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.81 g/mol
• logS: -5.68707
• SlogP: 4.37687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0228461
• Sterimol/B1: 2.84577
• Sterimol/B2: 3.8066
• Sterimol/B3: 4.78166
• Sterimol/B4: 6.49714
• Sterimol/L: 28.4889

Surface and Volume Properties

• Accessible surface: 925.757
• Positive charged surface: 674.998
• Negative charged surface: 250.759
• Volume: 566.25
• Hydrophobic surface: 705.6
• Hydrophilic surface: 220.157

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0