ANALYTICONDISCOVERY-ZINC04222297

MMsINC code: MMs00030728

• Type: Neutral
• Formula: C₃₀H₄₁N₃O₄S
• SMILES: s1c2c(nc1NC(=O)C1CCCCC1)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H41N3O4S/c1-29-14-13-24(35)30(2,18-34)23(29)16-22-26(21(29)15-25(36)31-17-19-9-5-3-6-10-19)32-28(38-22)33-27(37)20-11-7-4-8-12-20/h3,5-6,9-10,20-21,23-24,34-35H,4,7-8,11-18H2,1-2H3,(H,31,36)(H,32,33,37)/t21-,23+,24-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=194.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.741 g/mol
• logS: -6.22783
• SlogP: 5.05027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637526
• Sterimol/B1: 2.55907
• Sterimol/B2: 4.82407
• Sterimol/B3: 6.25794
• Sterimol/B4: 10.0674
• Sterimol/L: 19.3146

Surface and Volume Properties

• Accessible surface: 835.659
• Positive charged surface: 590.425
• Negative charged surface: 245.233
• Volume: 516.125
• Hydrophobic surface: 646.35
• Hydrophilic surface: 189.309

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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