ANALYTICONDISCOVERY-ZINC04222352

MMsINC code: MMs00030785

• Type: Neutral
• Formula: C₂₉H₄₁N₃O₄S
• SMILES: s1c2c(nc1NC(=O)C(C)(C)C)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H41N3O4S/c1-27(2,3)25(36)31-26-30-24-19(14-23(35)32(6)16-18-10-8-7-9-11-18)28(4)13-12-22(34)29(5,17-33)21(28)15-20(24)37-26/h7-11,19,21-22,33-34H,12-17H2,1-6H3,(H,30,31,36)/t19-,21+,22-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=216.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.73 g/mol
• logS: -4.87999
• SlogP: 4.85827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754562
• Sterimol/B1: 2.80748
• Sterimol/B2: 5.10501
• Sterimol/B3: 6.41941
• Sterimol/B4: 7.29091
• Sterimol/L: 16.9457

Surface and Volume Properties

• Accessible surface: 749.498
• Positive charged surface: 517.249
• Negative charged surface: 232.249
• Volume: 506.875
• Hydrophobic surface: 542.235
• Hydrophilic surface: 207.263

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0