ANALYTICONDISCOVERY-ZINC04222366

MMsINC code: MMs00030800

• Type: Neutral
• Formula: C₂₉H₄₁N₃O₄S
• SMILES: s1c2c(nc1NC(=O)C(C)(C)C)C(CC(=O)NC(C)c1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H41N3O4S/c1-17(18-10-8-7-9-11-18)30-23(35)14-19-24-20(37-26(31-24)32-25(36)27(2,3)4)15-21-28(19,5)13-12-22(34)29(21,6)16-33/h7-11,17,19,21-22,33-34H,12-16H2,1-6H3,(H,30,35)(H,31,32,36)/t17-,19-,21+,22-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=206.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.73 g/mol
• logS: -5.31319
• SlogP: 4.90617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901117
• Sterimol/B1: 2.16514
• Sterimol/B2: 3.58651
• Sterimol/B3: 6.32433
• Sterimol/B4: 11.5824
• Sterimol/L: 17.5288

Surface and Volume Properties

• Accessible surface: 815.279
• Positive charged surface: 542.917
• Negative charged surface: 272.362
• Volume: 508.25
• Hydrophobic surface: 582.468
• Hydrophilic surface: 232.811

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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