ANALYTICONDISCOVERY-ZINC04222024

MMsINC code: MMs00030456

• Type: Neutral
• Formula: C₃₃H₄₉N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC)CC)C)C(c2nc1NC(=O)c1ccc(cc1)CN1CCN(CC1)C)C)C
• InChI: InChI=1/C33H49N5O3S/c1-7-38(8-2)31(41)21(3)25-13-14-33(5)19-26-28(22(4)27(33)29(25)39)34-32(42-26)35-30(40)24-11-9-23(10-12-24)20-37-17-15-36(6)16-18-37/h9-12,21-22,25,27,29,39H,7-8,13-20H2,1-6H3,(H,34,35,40)/t21-,22-,25-,27+,29-,33+/m0/s1

Potential Energy
Epot(MMFF94)=197.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.853 g/mol
• logS: -5.68312
• SlogP: 4.96667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360168
• Sterimol/B1: 3.82002
• Sterimol/B2: 4.68437
• Sterimol/B3: 5.23849
• Sterimol/B4: 5.74741
• Sterimol/L: 27.6304

Surface and Volume Properties

• Accessible surface: 939.135
• Positive charged surface: 687.274
• Negative charged surface: 251.861
• Volume: 589.875
• Hydrophobic surface: 726.866
• Hydrophilic surface: 212.269

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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