ANALYTICONDISCOVERY-ZINC04222149

MMsINC code: MMs00030599

• Type: Neutral
• Formula: C₃₀H₄₃N₃O₄S
• SMILES: s1c2c(nc1NC(=O)CC(C)(C)C)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H43N3O4S/c1-28(2,3)16-24(36)31-27-32-26-20(14-25(37)33(6)17-19-10-8-7-9-11-19)29(4)13-12-23(35)30(5,18-34)22(29)15-21(26)38-27/h7-11,20,22-23,34-35H,12-18H2,1-6H3,(H,31,32,36)/t20-,22+,23-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=230.406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.757 g/mol
• logS: -6.02211
• SlogP: 5.24837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686352
• Sterimol/B1: 2.68071
• Sterimol/B2: 4.98881
• Sterimol/B3: 6.50695
• Sterimol/B4: 7.09019
• Sterimol/L: 18.477

Surface and Volume Properties

• Accessible surface: 778.902
• Positive charged surface: 550.16
• Negative charged surface: 228.742
• Volume: 524.125
• Hydrophobic surface: 569.291
• Hydrophilic surface: 209.611

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