ANALYTICONDISCOVERY-ZINC04222347

MMsINC code: MMs00030780

• Type: Neutral
• Formula: C₃₂H₄₅N₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)N1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C32H45N3O4S/c1-30(2,3)21-11-9-20(10-12-21)28(39)34-29-33-27-22(17-26(38)35-15-7-6-8-16-35)31(4)14-13-25(37)32(5,19-36)24(31)18-23(27)40-29/h9-12,22,24-25,36-37H,6-8,13-19H2,1-5H3,(H,33,34,39)/t22-,24+,25-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=233.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.795 g/mol
• logS: -7.04105
• SlogP: 5.51097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436669
• Sterimol/B1: 2.75153
• Sterimol/B2: 4.87645
• Sterimol/B3: 5.67654
• Sterimol/B4: 8.03104
• Sterimol/L: 21.6849

Surface and Volume Properties

• Accessible surface: 850.925
• Positive charged surface: 599.12
• Negative charged surface: 251.805
• Volume: 548.375
• Hydrophobic surface: 626.582
• Hydrophilic surface: 224.343

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0